(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile

C17H13Cl2NO2 — CID 912086

IUPAC(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(/C=C(\C#N)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H13Cl2NO2/c1-21-16-9-17(22-2)15(19)8-12(16)7-13(10-20)11-3-5-14(18)6-4-11/h3-9H,1-2H3/b13-7+
InChIKeyQRRLEBJPZUISQB-NTUHNPAUSA-N
MW334.20 g/mol
LogP5.07
Rot. Bonds4

About (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile

(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 912086) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID912086
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(/C=C(\C#N)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H13Cl2NO2/c1-21-16-9-17(22-2)15(19)8-12(16)7-13(10-20)11-3-5-14(18)6-4-11/h3-9H,1-2H3/b13-7+
InChIKeyQRRLEBJPZUISQB-NTUHNPAUSA-N
XLogP5.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.20
LogP ≤ 55.07
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

(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 961888
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248232
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202763
(Z)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202762
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile (CID 912086) is (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile is COc1cc(OC)c(/C=C(\C#N)c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is QRRLEBJPZUISQB-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c1-21-16-9-17(22-2)15(19)8-12(16)7-13(10-20)11-3-5-14(18)6-4-11/h3-9H,1-2H3/b13-7+.
What are the key properties of (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 334.20 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 912086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).