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
5.5547 1.1702 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 0.0011 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 -0.1903 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -1.4881 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -1.6741 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 -0.6374 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5430 0.5993 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 0.8324 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -0.9733 0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -0.0949 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -0.4057 2.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -0.4413 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7097 -0.6949 3.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 -0.1387 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 0.0694 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 0.3815 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9639 0.4686 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 0.2545 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8385 -0.0541 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 2.0342 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5920 1.2496 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 -0.8778 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 -2.2721 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -2.6794 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0163 1.4528 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 1.8136 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7669 0.9533 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 0.5429 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1513 0.7127 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0631 0.3184 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 -0.2325 1.4084 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