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

C24H16Cl2NO4- — CID 2202747

IUPAC4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate
SMILESCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C24H17Cl2NO4/c1-30-22-12-16(10-19(13-27)17-6-8-20(25)9-7-17)11-21(26)23(22)31-14-15-2-4-18(5-3-15)24(28)29/h2-12H,14H2,1H3,(H,28,29)/p-1/b19-10-
InChIKeyXDSPRMBJDINNDD-GRSHGNNSSA-M
MW453.30 g/mol
LogP5.01
Rot. Bonds7

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

4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate (PubChem CID 2202747) has the molecular formula C24H16Cl2NO4- and a molecular weight of 453.30 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate
PubChem CID2202747
Molecular FormulaC24H16Cl2NO4-
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate
SMILESCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C24H17Cl2NO4/c1-30-22-12-16(10-19(13-27)17-6-8-20(25)9-7-17)11-21(26)23(22)31-14-15-2-4-18(5-3-15)24(28)29/h2-12H,14H2,1H3,(H,28,29)/p-1/b19-10-
InChIKeyXDSPRMBJDINNDD-GRSHGNNSSA-M
XLogP5.01
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447
4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate
CID 7368582
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207195
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile
CID 126378272
2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 2952592

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate?
The IUPAC name of 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate (CID 2202747) is 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate is COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate?
The InChIKey is XDSPRMBJDINNDD-GRSHGNNSSA-M. The full InChI is InChI=1S/C24H17Cl2NO4/c1-30-22-12-16(10-19(13-27)17-6-8-20(25)9-7-17)11-21(26)23(22)31-14-15-2-4-18(5-3-15)24(28)29/h2-12H,14H2,1H3,(H,28,29)/p-1/b19-10-.
What are the key properties of 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate?
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate has a molecular weight of 453.30 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 2202747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).