methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate

C27H23N3O6 — CID 3295588

IUPACmethyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2cccc(OCC(=O)Nc3ccccc3OC)c2)cc1
InChIInChI=1S/C27H23N3O6/c1-34-24-9-4-3-8-23(24)30-25(31)17-36-22-7-5-6-18(15-22)14-20(16-28)26(32)29-21-12-10-19(11-13-21)27(33)35-2/h3-15H,17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyMIMUPMUKQJGBQJ-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.04
Rot. Bonds9

About methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 3295588) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
PubChem CID3295588
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Namemethyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2cccc(OCC(=O)Nc3ccccc3OC)c2)cc1
InChIInChI=1S/C27H23N3O6/c1-34-24-9-4-3-8-23(24)30-25(31)17-36-22-7-5-6-18(15-22)14-20(16-28)26(32)29-21-12-10-19(11-13-21)27(33)35-2/h3-15H,17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyMIMUPMUKQJGBQJ-UHFFFAOYSA-N
XLogP4.04
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.04
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-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-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

(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126382021
methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 5110789
methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126277453
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
methyl 4-[[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126260962
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126380340
2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 5041336
(Z)-3-[3-chloro-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126381018
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930
methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2713812
methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126259281

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 3295588) is methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C#N)=Cc2cccc(OCC(=O)Nc3ccccc3OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is MIMUPMUKQJGBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-34-24-9-4-3-8-23(24)30-25(31)17-36-22-7-5-6-18(15-22)14-20(16-28)26(32)29-21-12-10-19(11-13-21)27(33)35-2/h3-15H,17H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 485.50 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 3295588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).