(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile

C17H14ClNO2 — CID 912018

IUPAC(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C17H14ClNO2/c1-20-16-5-3-4-13(17(16)21-2)10-14(11-19)12-6-8-15(18)9-7-12/h3-10H,1-2H3/b14-10-
InChIKeyJAAFZGMBEPGCNU-UVTDQMKNSA-N
MW299.76 g/mol
LogP4.42
Rot. Bonds4

About (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 912018) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
PubChem CID912018
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C17H14ClNO2/c1-20-16-5-3-4-13(17(16)21-2)10-14(11-19)12-6-8-15(18)9-7-12/h3-10H,1-2H3/b14-10-
InChIKeyJAAFZGMBEPGCNU-UVTDQMKNSA-N
XLogP4.42
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.42
H-Bond Donors ≤ 50
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

2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 961888
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid
CID 126246378
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 10823527
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile (CID 912018) is (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OC.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is JAAFZGMBEPGCNU-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-20-16-5-3-4-13(17(16)21-2)10-14(11-19)12-6-8-15(18)9-7-12/h3-10H,1-2H3/b14-10-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 299.76 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 912018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).