(E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile

C22H15Cl2NO — CID 6518134

IUPAC(E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2ccccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H15Cl2NO/c1-15-6-8-16(9-7-15)18(14-25)12-17-4-2-3-5-21(17)26-22-11-10-19(23)13-20(22)24/h2-13H,1H3/b18-12-
InChIKeyWUGIVHSWHNEUDJ-PDGQHHTCSA-N
MW380.27 g/mol
LogP7.16
Rot. Bonds4

About (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 6518134) has the molecular formula C22H15Cl2NO and a molecular weight of 380.27 g/mol. Its IUPAC name is (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID6518134
Molecular FormulaC22H15Cl2NO
Molecular Weight380.27 g/mol
Exact Mass379.05
IUPAC Name(E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2ccccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H15Cl2NO/c1-15-6-8-16(9-7-15)18(14-25)12-17-4-2-3-5-21(17)26-22-11-10-19(23)13-20(22)24/h2-13H,1H3/b18-12-
InChIKeyWUGIVHSWHNEUDJ-PDGQHHTCSA-N
XLogP7.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 57.16
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

(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide
CID 3777917
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032
(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348
(E)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 6518134) is (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2ccccc2Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is WUGIVHSWHNEUDJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H15Cl2NO/c1-15-6-8-16(9-7-15)18(14-25)12-17-4-2-3-5-21(17)26-22-11-10-19(23)13-20(22)24/h2-13H,1H3/b18-12-.
What are the key properties of (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 380.27 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 6518134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).