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
5.5555 -1.8094 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 -1.3432 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -0.7653 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 -0.6564 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 -0.0861 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 0.3919 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 0.2834 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -0.2795 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 0.9319 0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 1.4724 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 2.7516 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 2.7439 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 3.7337 0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 1.4074 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 0.6431 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5747 -0.7116 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -1.2401 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9187 -0.4755 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 0.8585 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 -1.8167 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5427 -2.2398 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2669 -1.4047 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4578 -1.0178 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -0.0163 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9852 0.6579 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 -0.3594 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 1.4553 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -1.3025 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9597 -2.3111 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8734 -0.9795 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6035 1.4840 0.2282 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