methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate

C21H19ClN2O4 — CID 52548836

IUPACmethyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C21H19ClN2O4/c1-28-21(27)15-7-10-17(22)18(13-15)23-19(25)11-6-14-4-8-16(9-5-14)24-12-2-3-20(24)26/h4-11,13H,2-3,12H2,1H3,(H,23,25)/b11-6+
InChIKeyJWDKOOYKDGISKT-IZZDOVSWSA-N
MW398.85 g/mol
LogP3.91
Rot. Bonds5

About methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate

methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 52548836) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
PubChem CID52548836
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Namemethyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C21H19ClN2O4/c1-28-21(27)15-7-10-17(22)18(13-15)23-19(25)11-6-14-4-8-16(9-5-14)24-12-2-3-20(24)26/h4-11,13H,2-3,12H2,1H3,(H,23,25)/b11-6+
InChIKeyJWDKOOYKDGISKT-IZZDOVSWSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 76866142
methyl 4-chloro-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]benzoate
CID 39969691
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334
(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41225197
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
(E)-N-(5-bromo-2-methoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94637515
methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
CID 55514251
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76879492
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-N-(2,5-diethoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41295334

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate (CID 52548836) is methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is JWDKOOYKDGISKT-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-28-21(27)15-7-10-17(22)18(13-15)23-19(25)11-6-14-4-8-16(9-5-14)24-12-2-3-20(24)26/h4-11,13H,2-3,12H2,1H3,(H,23,25)/b11-6+.
What are the key properties of methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate?
methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 398.85 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 52548836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).