Monomers
Ethyl 4-(4-methylanilino)-2-methylidene-4-oxobutanoate
Identifiers
IUPAC name
ethyl 4-(4-methylanilino)-2-methylidene-4-oxobutanoate
InchI
InChI=1S/C14H17NO3/c1-4-18-14(17)11(3)9-13(16)15-12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InchI Key
UZOZVDXMJXCMMZ-UHFFFAOYSA-N
SMILES
CCOC(=O)C(=C)CC(=O)Nc1ccc(cc1)C
Canonical SMILES
CCOC(=O)C(=C)CC(=O)NC1=CC=C(C=C1)C
Isomeric SMILES
CCOC(=O)C(=C)CC(=O)NC1=CC=C(C=C1)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C14H17NO3
Heavy Atom Count
18
Molecular Weight
247.294
Exact Molecular Weight
247.1208
Valence Electrons
96
Radical Electrons
0
tPSA
55.4
MolLogP
2.4429
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
35 35 0 0 0 0 0 0 0 0999 V2000
-7.1282 0.6495 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0058 0.0722 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7561 0.3527 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 -0.0868 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 -0.7283 1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 0.1880 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 0.8585 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 -0.3286 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -0.0751 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 0.5547 -0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 -0.5423 0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -0.3701 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 0.4535 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 0.5761 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4176 -0.1521 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 -0.9970 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -1.1129 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8501 -0.0658 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9410 0.5407 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0619 0.1154 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2419 1.7069 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 0.5773 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1473 -1.0144 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 1.1634 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 1.1666 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 -1.4418 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 0.1112 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1711 -1.0730 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 1.0566 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 1.2495 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7182 -1.5911 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 -1.7712 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -1.0680 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9810 0.5081 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3629 0.5172 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
15 18 1 0
17 12 1 0
1 19 1 0
1 20 1 0
1 21 1 0
2 22 1 0
2 23 1 0
7 24 1 0
7 25 1 0
8 26 1 0
8 27 1 0
11 28 1 0
13 29 1 0
14 30 1 0
16 31 1 0
17 32 1 0
18 33 1 0
18 34 1 0
18 35 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers