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
5.9067 -0.3306 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9713 -0.8967 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -0.4154 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 0.7211 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 1.1648 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9710 0.4544 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4217 -0.6775 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -1.1451 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 0.8966 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 0.3039 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 1.2608 1.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 1.5425 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 2.3337 2.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 0.7462 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 0.0116 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 -0.8288 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 -0.9395 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0708 -0.2014 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8454 0.6373 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7473 0.5752 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9154 -0.7427 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2603 -1.8133 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 1.2838 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5057 2.0495 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 -1.2934 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -2.0507 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 -0.6219 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 -1.4027 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 -1.6055 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0662 -0.2490 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6774 1.2329 0.3527 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