(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile

C16H11Cl2NO — CID 22302618

IUPAC(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C\c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C16H11Cl2NO/c1-20-13-7-5-11(6-8-13)12(10-19)9-14-15(17)3-2-4-16(14)18/h2-9H,1H3/b12-9-
InChIKeyIQJXZHBFVJVVPU-XFXZXTDPSA-N
MW304.18 g/mol
LogP5.07
Rot. Bonds3

About (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile

(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 22302618) has the molecular formula C16H11Cl2NO and a molecular weight of 304.18 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID22302618
Molecular FormulaC16H11Cl2NO
Molecular Weight304.18 g/mol
Exact Mass303.02
IUPAC Name(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C\c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C16H11Cl2NO/c1-20-13-7-5-11(6-8-13)12(10-19)9-14-15(17)3-2-4-16(14)18/h2-9H,1H3/b12-9-
InChIKeyIQJXZHBFVJVVPU-XFXZXTDPSA-N
XLogP5.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.18
LogP ≤ 55.07
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'}

Analyze (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-chloroacetate
CID 39115519
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate
CID 59742607
(Z)-3-(3,4-dihydropyridin-6-yl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 143449898
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
1-[(Z)-2-cyano-2-[4-(sulfamoylamino)phenyl]ethenyl]-4-methoxybenzene
CID 23508390
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile (CID 22302618) is (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C\c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is IQJXZHBFVJVVPU-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H11Cl2NO/c1-20-13-7-5-11(6-8-13)12(10-19)9-14-15(17)3-2-4-16(14)18/h2-9H,1H3/b12-9-.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile?
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 304.18 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 22302618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).