(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile

C25H21Cl2NO2 — CID 21375174

IUPAC(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2NO2/c1-3-29-24-14-19(12-21(15-28)20-8-4-17(2)5-9-20)13-23(27)25(24)30-16-18-6-10-22(26)11-7-18/h4-14H,3,16H2,1-2H3/b21-12-
InChIKeyZKOVCBASGOMMJY-MTJSOVHGSA-N
MW438.35 g/mol
LogP7.34
Rot. Bonds7

About (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375174) has the molecular formula C25H21Cl2NO2 and a molecular weight of 438.35 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21375174
Molecular FormulaC25H21Cl2NO2
Molecular Weight438.35 g/mol
Exact Mass437.09
IUPAC Name(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2NO2/c1-3-29-24-14-19(12-21(15-28)20-8-4-17(2)5-9-20)13-23(27)25(24)30-16-18-6-10-22(26)11-7-18/h4-14H,3,16H2,1-2H3/b21-12-
InChIKeyZKOVCBASGOMMJY-MTJSOVHGSA-N
XLogP7.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 57.34
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-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile
CID 126378272
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207195
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447
2-[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-ethoxyphenoxy]acetic acid
CID 1291084
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375174) is (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is ZKOVCBASGOMMJY-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H21Cl2NO2/c1-3-29-24-14-19(12-21(15-28)20-8-4-17(2)5-9-20)13-23(27)25(24)30-16-18-6-10-22(26)11-7-18/h4-14H,3,16H2,1-2H3/b21-12-.
What are the key properties of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 438.35 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).