(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide

C24H15FN2O7 — CID 98134114

IUPAC(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C24H15FN2O7/c25-18-11-4-3-10-17(18)20(28)19(22-15-8-1-2-9-16(15)24(31)34-22)21(29)23(30)26-13-6-5-7-14(12-13)27(32)33/h1-12,19,22H,(H,26,30)/t19-,22+/m0/s1
InChIKeyITHMPMZHFBGZRX-SIKLNZKXSA-N
MW462.39 g/mol
LogP3.65
Rot. Bonds7

About (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide

(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide (PubChem CID 98134114) has the molecular formula C24H15FN2O7 and a molecular weight of 462.39 g/mol. Its IUPAC name is (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
PubChem CID98134114
Molecular FormulaC24H15FN2O7
Molecular Weight462.39 g/mol
Exact Mass462.09
IUPAC Name(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C24H15FN2O7/c25-18-11-4-3-10-17(18)20(28)19(22-15-8-1-2-9-16(15)24(31)34-22)21(29)23(30)26-13-6-5-7-14(12-13)27(32)33/h1-12,19,22H,(H,26,30)/t19-,22+/m0/s1
InChIKeyITHMPMZHFBGZRX-SIKLNZKXSA-N
XLogP3.65
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide
CID 5143133
(3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98392930
N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
CID 4063589
(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98535451
(3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134120
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98389925
(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98387850
2-amino-3-fluoro-N-(3-nitrophenyl)benzamide
CID 62650434
(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98389719
(Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
CID 98558009
(E)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6014280

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The IUPAC name of (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide (CID 98134114) is (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide is O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The InChIKey is ITHMPMZHFBGZRX-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H15FN2O7/c25-18-11-4-3-10-17(18)20(28)19(22-15-8-1-2-9-16(15)24(31)34-22)21(29)23(30)26-13-6-5-7-14(12-13)27(32)33/h1-12,19,22H,(H,26,30)/t19-,22+/m0/s1.
What are the key properties of (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide has a molecular weight of 462.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 98134114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).