2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile

C24H16Cl2N2O2 — CID 2952592

IUPAC2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C(C#N)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C24H16Cl2N2O2/c1-29-23-12-16(10-20(14-28)17-6-8-21(25)9-7-17)11-22(26)24(23)30-15-19-5-3-2-4-18(19)13-27/h2-12H,15H2,1H3
InChIKeyPELSTUYIAHEDDV-UHFFFAOYSA-N
MW435.31 g/mol
LogP6.52
Rot. Bonds6

About 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile

2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 2952592) has the molecular formula C24H16Cl2N2O2 and a molecular weight of 435.31 g/mol. Its IUPAC name is 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID2952592
Molecular FormulaC24H16Cl2N2O2
Molecular Weight435.31 g/mol
Exact Mass434.06
IUPAC Name2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C(C#N)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C24H16Cl2N2O2/c1-29-23-12-16(10-20(14-28)17-6-8-21(25)9-7-17)11-22(26)24(23)30-15-19-5-3-2-4-18(19)13-27/h2-12H,15H2,1H3
InChIKeyPELSTUYIAHEDDV-UHFFFAOYSA-N
XLogP6.52
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 2951686
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
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate
CID 2202747
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126372411
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 98098562
2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
CID 2953041
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 2952592) is 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=C(C#N)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is PELSTUYIAHEDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O2/c1-29-23-12-16(10-20(14-28)17-6-8-21(25)9-7-17)11-22(26)24(23)30-15-19-5-3-2-4-18(19)13-27/h2-12H,15H2,1H3.
What are the key properties of 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile?
2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 435.31 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 2952592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).