3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile

C17H14ClNO — CID 76922528

IUPAC3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1cc(C(Cl)=C(C#N)c2ccccc2)ccc1C
InChIInChI=1S/C17H14ClNO/c1-12-8-9-14(10-16(12)20-2)17(18)15(11-19)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyQLPXINLGYPOLDA-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.63
Rot. Bonds3

About 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile

3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile (PubChem CID 76922528) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile
PubChem CID76922528
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1cc(C(Cl)=C(C#N)c2ccccc2)ccc1C
InChIInChI=1S/C17H14ClNO/c1-12-8-9-14(10-16(12)20-2)17(18)15(11-19)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyQLPXINLGYPOLDA-UHFFFAOYSA-N
XLogP4.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.63
H-Bond Donors ≤ 50
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

3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
CID 76922556
(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile
CID 81323269
(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile
CID 81284713
1-(3-methoxy-4-methylphenyl)-N-methylethenamine
CID 143056515
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile
CID 76922329
3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile
CID 76922430
3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile
CID 173303411

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile (CID 76922528) is 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile is COc1cc(C(Cl)=C(C#N)c2ccccc2)ccc1C.
What is the InChIKey of 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is QLPXINLGYPOLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-12-8-9-14(10-16(12)20-2)17(18)15(11-19)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile?
3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 283.76 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 76922528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).