2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

C17H14ClNO — CID 3286382

IUPAC2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccc(Cl)cc2)cc(C)c1O
InChIInChI=1S/C17H14ClNO/c1-11-7-13(8-12(2)17(11)20)9-15(10-19)14-3-5-16(18)6-4-14/h3-9,20H,1-2H3
InChIKeyAGXAMLHXUVCLRI-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.73
Rot. Bonds2

About 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 3286382) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID3286382
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccc(Cl)cc2)cc(C)c1O
InChIInChI=1S/C17H14ClNO/c1-11-7-13(8-12(2)17(11)20)9-15(10-19)14-3-5-16(18)6-4-14/h3-9,20H,1-2H3
InChIKeyAGXAMLHXUVCLRI-UHFFFAOYSA-N
XLogP4.73
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.73
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

2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 912015
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 124549989
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374799
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375135
(Z)-3-(4-chlorophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529295
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
3-(4-chlorophenyl)-2-(3-hydroxyphenyl)prop-2-enenitrile
CID 66746876
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (CID 3286382) is 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(C=C(C#N)c2ccc(Cl)cc2)cc(C)c1O.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is AGXAMLHXUVCLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-11-7-13(8-12(2)17(11)20)9-15(10-19)14-3-5-16(18)6-4-14/h3-9,20H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 283.76 g/mol, XLogP of 4.73, 2 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-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3286382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).