[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate

C30H23NO3 — CID 39114282

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H23NO3/c1-33-28-20-22(19-26(21-31)23-11-5-2-6-12-23)17-18-27(28)34-30(32)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29H,1H3/b26-19-
InChIKeyQLGYRCARQDVULD-XHPQRKPJSA-N
MW445.52 g/mol
LogP6.50
Rot. Bonds7

About [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate (PubChem CID 39114282) has the molecular formula C30H23NO3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
PubChem CID39114282
Molecular FormulaC30H23NO3
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H23NO3/c1-33-28-20-22(19-26(21-31)23-11-5-2-6-12-23)17-18-27(28)34-30(32)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29H,1H3/b26-19-
InChIKeyQLGYRCARQDVULD-XHPQRKPJSA-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'}

Analyze [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate with MolForge

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Related Compounds

[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate
CID 19170621
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115328
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23997169
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 23987837
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate (CID 39114282) is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate is COc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate?
The InChIKey is QLGYRCARQDVULD-XHPQRKPJSA-N. The full InChI is InChI=1S/C30H23NO3/c1-33-28-20-22(19-26(21-31)23-11-5-2-6-12-23)17-18-27(28)34-30(32)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,29H,1H3/b26-19-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate?
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 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 [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate is sourced from PubChem (CID 39114282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).