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
5.7410 -0.5628 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 -0.1139 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 0.1441 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 -0.0510 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 0.1957 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 0.6667 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 0.8731 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9823 0.6205 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 0.9299 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 0.7979 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 2.0364 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 1.9517 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 2.8432 0.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6527 0.5899 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -0.1051 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4881 -1.4569 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 -2.0802 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 -1.3832 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8059 -0.0490 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 -0.7592 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7944 -0.7387 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 0.0672 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 -0.4224 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 0.0146 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1105 1.2419 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 0.7802 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 0.4168 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 -1.9732 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5527 -3.1459 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7028 -1.8634 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 0.5352 -0.2927 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