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

C27H23N3O5 — CID 126277453

IUPACmethyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OCC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C27H23N3O5/c1-18-5-3-7-23(13-18)29-25(31)17-35-24-8-4-6-19(15-24)14-21(16-28)26(32)30-22-11-9-20(10-12-22)27(33)34-2/h3-15H,17H2,1-2H3,(H,29,31)(H,30,32)/b21-14-
InChIKeyUGGSUDBPWUZTIJ-STZFKDTASA-N
MW469.50 g/mol
LogP4.34
Rot. Bonds8

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

methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126277453) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
PubChem CID126277453
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Namemethyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OCC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C27H23N3O5/c1-18-5-3-7-23(13-18)29-25(31)17-35-24-8-4-6-19(15-24)14-21(16-28)26(32)30-22-11-9-20(10-12-22)27(33)34-2/h3-15H,17H2,1-2H3,(H,29,31)(H,30,32)/b21-14-
InChIKeyUGGSUDBPWUZTIJ-STZFKDTASA-N
XLogP4.34
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
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 methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 3295588
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126264380
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126012692
(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-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126233201
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 126277453) is methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OCC(=O)Nc3cccc(C)c3)c2)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is UGGSUDBPWUZTIJ-STZFKDTASA-N. The full InChI is InChI=1S/C27H23N3O5/c1-18-5-3-7-23(13-18)29-25(31)17-35-24-8-4-6-19(15-24)14-21(16-28)26(32)30-22-11-9-20(10-12-22)27(33)34-2/h3-15H,17H2,1-2H3,(H,29,31)(H,30,32)/b21-14-.
What are the key properties of methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 469.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126277453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).