methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C28H23Cl2N3O6 — CID 126230550

IUPACmethyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O6/c1-3-38-24-14-17(12-19(15-31)27(35)33-22-8-4-18(5-9-22)28(36)37-2)13-23(30)26(24)39-16-25(34)32-21-10-6-20(29)7-11-21/h4-14H,3,16H2,1-2H3,(H,32,34)(H,33,35)/b19-12+
InChIKeyJDFFAZGWTPOMMJ-XDHOZWIPSA-N
MW568.41 g/mol
LogP5.74
Rot. Bonds10

About methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126230550) has the molecular formula C28H23Cl2N3O6 and a molecular weight of 568.41 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID126230550
Molecular FormulaC28H23Cl2N3O6
Molecular Weight568.41 g/mol
Exact Mass567.10
IUPAC Namemethyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O6/c1-3-38-24-14-17(12-19(15-31)27(35)33-22-8-4-18(5-9-22)28(36)37-2)13-23(30)26(24)39-16-25(34)32-21-10-6-20(29)7-11-21/h4-14H,3,16H2,1-2H3,(H,32,34)(H,33,35)/b19-12+
InChIKeyJDFFAZGWTPOMMJ-XDHOZWIPSA-N
XLogP5.74
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.41
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]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-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126232200
methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126264847
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126259281
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126374811
methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126383416
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126264550
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126232644
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126259373

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126230550) is methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is JDFFAZGWTPOMMJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H23Cl2N3O6/c1-3-38-24-14-17(12-19(15-31)27(35)33-22-8-4-18(5-9-22)28(36)37-2)13-23(30)26(24)39-16-25(34)32-21-10-6-20(29)7-11-21/h4-14H,3,16H2,1-2H3,(H,32,34)(H,33,35)/b19-12+.
What are the key properties of methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 568.41 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126230550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).