[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate

C30H23NO3 — CID 39115104

IUPAC[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
SMILESCOc1ccccc1/C(C#N)=C\c1cccc(OC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H23NO3/c1-33-28-18-9-8-17-27(28)25(21-31)19-22-11-10-16-26(20-22)34-30(32)29(23-12-4-2-5-13-23)24-14-6-3-7-15-24/h2-20,29H,1H3/b25-19-
InChIKeyWGCNMLZKHFRLBO-PLRJNAJWSA-N
MW445.52 g/mol
LogP6.50
Rot. Bonds7

About [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate

[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate (PubChem CID 39115104) has the molecular formula C30H23NO3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
PubChem CID39115104
Molecular FormulaC30H23NO3
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
SMILESCOc1ccccc1/C(C#N)=C\c1cccc(OC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H23NO3/c1-33-28-18-9-8-17-27(28)25(21-31)19-22-11-10-16-26(20-22)34-30(32)29(23-12-4-2-5-13-23)24-14-6-3-7-15-24/h2-20,29H,1H3/b25-19-
InChIKeyWGCNMLZKHFRLBO-PLRJNAJWSA-N
XLogP6.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115328
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3,4-dimethylbenzoate
CID 39115103
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate
CID 39115129
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39115537
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39114064
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115143
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39115300

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate?
The IUPAC name of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate (CID 39115104) is [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate?
The canonical SMILES for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate is COc1ccccc1/C(C#N)=C\c1cccc(OC(=O)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate?
The InChIKey is WGCNMLZKHFRLBO-PLRJNAJWSA-N. The full InChI is InChI=1S/C30H23NO3/c1-33-28-18-9-8-17-27(28)25(21-31)19-22-11-10-16-26(20-22)34-30(32)29(23-12-4-2-5-13-23)24-14-6-3-7-15-24/h2-20,29H,1H3/b25-19-.
What are the key properties of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate?
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate has a molecular weight of 445.52 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate is sourced from PubChem (CID 39115104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).