1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide

C21H19N3O8 — CID 3739993

IUPAC1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)OC2N1C(=O)CCC1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O8/c1-30-15-9-7-13-17(18(15)31-2)21(27)32-20(13)23-14(8-10-16(23)25)19(26)22-11-3-5-12(6-4-11)24(28)29/h3-7,9,14,20H,8,10H2,1-2H3,(H,22,26)
InChIKeyLNDSJUMMDMFPKA-UHFFFAOYSA-N
MW441.40 g/mol
LogP2.41
Rot. Bonds6

About 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide

1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 3739993) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID3739993
Molecular FormulaC21H19N3O8
Molecular Weight441.40 g/mol
Exact Mass441.12
IUPAC Name1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)OC2N1C(=O)CCC1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O8/c1-30-15-9-7-13-17(18(15)31-2)21(27)32-20(13)23-14(8-10-16(23)25)19(26)22-11-3-5-12(6-4-11)24(28)29/h3-7,9,14,20H,8,10H2,1-2H3,(H,22,26)
InChIKeyLNDSJUMMDMFPKA-UHFFFAOYSA-N
XLogP2.41
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 3479437
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 6568165
(2S)-N-cyclopentyl-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 7083769
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide
CID 40891067
(2S)-N-(2,5-dichlorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 25426998
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 7084214
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 40911142
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 7083449
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 6568133
(2S)-2-[[(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 6851438
(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083406
N-(4-methoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3830441

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide (CID 3739993) is 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide is COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CCC1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LNDSJUMMDMFPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-30-15-9-7-13-17(18(15)31-2)21(27)32-20(13)23-14(8-10-16(23)25)19(26)22-11-3-5-12(6-4-11)24(28)29/h3-7,9,14,20H,8,10H2,1-2H3,(H,22,26).
What are the key properties of 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide?
1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 441.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 3739993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).