[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate

C31H24FNO3 — CID 39114181

IUPAC[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24FNO3/c1-35-30-19-22(18-25(21-33)26-14-8-9-15-28(26)32)16-17-29(30)36-31(34)20-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,27H,20H2,1H3/b25-18-
InChIKeyKOJPNHJAKRQEEB-BWAHOGKJSA-N
MW477.54 g/mol
LogP7.03
Rot. Bonds8

About [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate (PubChem CID 39114181) has the molecular formula C31H24FNO3 and a molecular weight of 477.54 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
PubChem CID39114181
Molecular FormulaC31H24FNO3
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24FNO3/c1-35-30-19-22(18-25(21-33)26-14-8-9-15-28(26)32)16-17-29(30)36-31(34)20-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,27H,20H2,1H3/b25-18-
InChIKeyKOJPNHJAKRQEEB-BWAHOGKJSA-N
XLogP7.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 57.03
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

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 39114207
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 39114232
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39114223
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39114230
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-chloro-6-fluorobenzoate
CID 39114418
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3671106
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate (CID 39114181) is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate is COc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate?
The InChIKey is KOJPNHJAKRQEEB-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H24FNO3/c1-35-30-19-22(18-25(21-33)26-14-8-9-15-28(26)32)16-17-29(30)36-31(34)20-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,27H,20H2,1H3/b25-18-.
What are the key properties of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate?
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate has a molecular weight of 477.54 g/mol, XLogP of 7.03, 8 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-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 39114181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).