Monomers
CID 151633418
Identifiers
IUPAC name
3-(4-ethenylphenoxy)-3H-2-benzofuran-1-one
InchI
InChI=1S/C16H12O3/c1-2-11-7-9-12(10-8-11)18-16-14-6-4-3-5-13(14)15(17)19-16/h2-10,16H,1H2
InchI Key
QQZSWYVSDHHCEW-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)OC1OC(=O)c2c1cccc2
Canonical SMILES
C=CC1=CC=C(C=C1)OC2C3=CC=CC=C3C(=O)O2
Isomeric SMILES
C=CC1=CC=C(C=C1)OC2C3=CC=CC=C3C(=O)O2
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H12O3
Heavy Atom Count
19
Molecular Weight
252.269
Exact Molecular Weight
252.0786
Valence Electrons
94
Radical Electrons
0
tPSA
35.53
MolLogP
3.5776
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
2
MOL File
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
5.0287 2.7089 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 3.0626 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 2.1167 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 0.7823 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 -0.0997 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 0.3254 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 1.6502 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 2.5181 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -0.5782 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 -0.4053 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 -0.9364 2.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 -1.9357 2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 -2.6289 3.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -2.0558 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1609 -1.1519 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -1.0896 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 -1.9242 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 -2.8177 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 -2.9223 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3718 1.6966 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 3.4534 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5658 4.1252 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 0.3475 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 -1.1723 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 2.0485 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 3.5932 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6253 0.6426 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -0.3787 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 -1.8762 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 -3.4653 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3277 -3.6326 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
8 3 1 0
15 10 1 0
19 14 1 0
1 20 1 0
1 21 1 0
2 22 1 0
4 23 1 0
5 24 1 0
7 25 1 0
8 26 1 0
10 27 1 0
16 28 1 0
17 29 1 0
18 30 1 0
19 31 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers