2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile

C21H14ClNO — CID 154089927

IUPAC2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile
SMILESN#CC(=C(c1ccccc1)c1ccc(O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO/c22-18-10-6-15(7-11-18)20(14-23)21(16-4-2-1-3-5-16)17-8-12-19(24)13-9-17/h1-13,24H
InChIKeyOFPTVVQCJYBDKY-UHFFFAOYSA-N
MW331.80 g/mol
LogP5.53
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile

2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile (PubChem CID 154089927) has the molecular formula C21H14ClNO and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile
PubChem CID154089927
Molecular FormulaC21H14ClNO
Molecular Weight331.80 g/mol
Exact Mass331.08
IUPAC Name2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile
SMILESN#CC(=C(c1ccccc1)c1ccc(O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO/c22-18-10-6-15(7-11-18)20(14-23)21(16-4-2-1-3-5-16)17-8-12-19(24)13-9-17/h1-13,24H
InChIKeyOFPTVVQCJYBDKY-UHFFFAOYSA-N
XLogP5.53
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.80
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enenitrile
CID 177384504
(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
CID 102194233
(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439
4,4-bis(4-hydroxyphenyl)-3-phenylbut-3-enenitrile
CID 129137301
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
4-chlorophenol
CID 4684
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
1-[(Z)-2-bromo-1,2-diphenylethenyl]-4-chlorobenzene
CID 6509575
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
phenol;1,2,2-triphenylethenylbenzene
CID 159416986
chlorobenzene;phenol
CID 19771485
bis(4-chlorophenol);chromium
CID 152534645

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile (CID 154089927) is 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile is N#CC(=C(c1ccccc1)c1ccc(O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile?
The InChIKey is OFPTVVQCJYBDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO/c22-18-10-6-15(7-11-18)20(14-23)21(16-4-2-1-3-5-16)17-8-12-19(24)13-9-17/h1-13,24H.
What are the key properties of 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile?
2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile has a molecular weight of 331.80 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 154089927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).