4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate

C26H20ClN2O5- — CID 7129877

IUPAC4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C26H21ClN2O5/c1-16-3-9-21(10-4-16)29-25(30)20(14-28)11-18-12-22(27)24(23(13-18)33-2)34-15-17-5-7-19(8-6-17)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/p-1/b20-11+
InChIKeyIZCWGMUKKMUGJA-RGVLZGJSSA-M
MW475.91 g/mol
LogP4.15
Rot. Bonds8

About 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate

4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate (PubChem CID 7129877) has the molecular formula C26H20ClN2O5- and a molecular weight of 475.91 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate
PubChem CID7129877
Molecular FormulaC26H20ClN2O5-
Molecular Weight475.91 g/mol
Exact Mass475.11
IUPAC Name4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C26H21ClN2O5/c1-16-3-9-21(10-4-16)29-25(30)20(14-28)11-18-12-22(27)24(23(13-18)33-2)34-15-17-5-7-19(8-6-17)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/p-1/b20-11+
InChIKeyIZCWGMUKKMUGJA-RGVLZGJSSA-M
XLogP4.15
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 5061300
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 6079925
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate
CID 2202747
3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 2888942
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate?
The IUPAC name of 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate (CID 7129877) is 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate?
The InChIKey is IZCWGMUKKMUGJA-RGVLZGJSSA-M. The full InChI is InChI=1S/C26H21ClN2O5/c1-16-3-9-21(10-4-16)29-25(30)20(14-28)11-18-12-22(27)24(23(13-18)33-2)34-15-17-5-7-19(8-6-17)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/p-1/b20-11+.
What are the key properties of 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate?
4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate has a molecular weight of 475.91 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 7129877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).