3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile

C21H15NO2 — CID 14537247

IUPAC3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
SMILESN#CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C21H15NO2/c22-14-20(15-4-2-1-3-5-15)21(16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h1-13,23-24H
InChIKeyPMKMHLVHNOXPOY-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.58
Rot. Bonds3

About 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile

3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 14537247) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID14537247
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
SMILESN#CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C21H15NO2/c22-14-20(15-4-2-1-3-5-15)21(16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h1-13,23-24H
InChIKeyPMKMHLVHNOXPOY-UHFFFAOYSA-N
XLogP4.58
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethylstilbestrol
CID 448537
Dienestrol
CID 667476
Bis(4-hydroxyphenyl)methane
CID 12111
4,4'-Dihydroxybiphenyl
CID 7112
4-Hydroxybiphenyl
CID 7103
2,3-bis(4-Hydroxyphenyl)propionitrile
CID 102614
1,1-Bis(4-hydroxyphenyl)cyclohexane
CID 232446
4-Benzylphenol
CID 7563
4-Cyanophenol
CID 13019
Diethylstilbesterol
CID 3054
4-Hydroxybenzyl cyanide
CID 26548
2,4'-Dihydroxydiphenylmethane
CID 75576

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile (CID 14537247) is 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile is N#CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is PMKMHLVHNOXPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c22-14-20(15-4-2-1-3-5-15)21(16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h1-13,23-24H.
What are the key properties of 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile?
3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 313.36 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 14537247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).