N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

C21H18N2O5 — CID 3775144

IUPACN-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)C2CCC(=O)N2C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N2O5/c1-12(24)13-6-8-14(9-7-13)22-19(26)17-10-11-18(25)23(17)20-15-4-2-3-5-16(15)21(27)28-20/h2-9,17,20H,10-11H2,1H3,(H,22,26)
InChIKeyMXKWPYGXUCNWFO-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.69
Rot. Bonds4

About N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide (PubChem CID 3775144) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
PubChem CID3775144
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC NameN-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)C2CCC(=O)N2C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N2O5/c1-12(24)13-6-8-14(9-7-13)22-19(26)17-10-11-18(25)23(17)20-15-4-2-3-5-16(15)21(27)28-20/h2-9,17,20H,10-11H2,1H3,(H,22,26)
InChIKeyMXKWPYGXUCNWFO-UHFFFAOYSA-N
XLogP2.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3830441
(2S)-N-(3,4-difluorophenyl)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083768
(2S)-N-(3,5-dichlorophenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 6575602
(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083406
N-(2-ethylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 5159919
N-(2-fluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3736228
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3600348
(2S)-N-(2,5-dimethylphenyl)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7084177
(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate
CID 6953894
(2S)-N-[(2R)-butan-2-yl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083516
(2R)-N-[(2R)-butan-2-yl]-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 907210
N-(4-acetylphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687375

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide (CID 3775144) is N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide is CC(=O)c1ccc(NC(=O)C2CCC(=O)N2C2OC(=O)c3ccccc32)cc1.
What is the InChIKey of N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is MXKWPYGXUCNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12(24)13-6-8-14(9-7-13)22-19(26)17-10-11-18(25)23(17)20-15-4-2-3-5-16(15)21(27)28-20/h2-9,17,20H,10-11H2,1H3,(H,22,26).
What are the key properties of N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide?
N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3775144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).