2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C23H16Cl3NO2 — CID 3466103

IUPAC2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl3NO2/c1-28-23-12-15(10-17(13-27)18-4-2-3-5-19(18)24)7-9-22(23)29-14-16-6-8-20(25)21(26)11-16/h2-12H,14H2,1H3
InChIKeyORQPDBLTPREJKL-UHFFFAOYSA-N
MW444.75 g/mol
LogP7.30
Rot. Bonds6

About 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 3466103) has the molecular formula C23H16Cl3NO2 and a molecular weight of 444.75 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID3466103
Molecular FormulaC23H16Cl3NO2
Molecular Weight444.75 g/mol
Exact Mass443.02
IUPAC Name2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl3NO2/c1-28-23-12-15(10-17(13-27)18-4-2-3-5-19(18)24)7-9-22(23)29-14-16-6-8-20(25)21(26)11-16/h2-12H,14H2,1H3
InChIKeyORQPDBLTPREJKL-UHFFFAOYSA-N
XLogP7.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 57.30
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'}

Analyze 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-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

2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3366719
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 6092087
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 124534516
3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4588218
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 6079925
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6295382
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
2-(1H-benzimidazol-2-yl)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 71967336

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 3466103) is 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2Cl)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is ORQPDBLTPREJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3NO2/c1-28-23-12-15(10-17(13-27)18-4-2-3-5-19(18)24)7-9-22(23)29-14-16-6-8-20(25)21(26)11-16/h2-12H,14H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 444.75 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 3466103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).