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

C24H14ClN3O9 — CID 98535451

IUPAC(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C24H14ClN3O9/c25-13-8-9-17(18(11-13)28(35)36)26-23(31)21(30)19(20(29)12-4-3-5-14(10-12)27(33)34)22-15-6-1-2-7-16(15)24(32)37-22/h1-11,19,22H,(H,26,31)/t19-,22+/m0/s1
InChIKeyCQWFMTQWEVGWJX-SIKLNZKXSA-N
MW523.84 g/mol
LogP4.07
Rot. Bonds8

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

(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide (PubChem CID 98535451) has the molecular formula C24H14ClN3O9 and a molecular weight of 523.84 g/mol. Its IUPAC name is (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
PubChem CID98535451
Molecular FormulaC24H14ClN3O9
Molecular Weight523.84 g/mol
Exact Mass523.04
IUPAC Name(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C24H14ClN3O9/c25-13-8-9-17(18(11-13)28(35)36)26-23(31)21(30)19(20(29)12-4-3-5-14(10-12)27(33)34)22-15-6-1-2-7-16(15)24(32)37-22/h1-11,19,22H,(H,26,31)/t19-,22+/m0/s1
InChIKeyCQWFMTQWEVGWJX-SIKLNZKXSA-N
XLogP4.07
TPSA175.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
CID 4063589
(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98389925
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 124632095
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 124632097
(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134114
4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate
CID 135720583
(E)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6014280
(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
(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98389719
(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388363
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309521

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The IUPAC name of (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide (CID 98535451) is (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The InChIKey is CQWFMTQWEVGWJX-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H14ClN3O9/c25-13-8-9-17(18(11-13)28(35)36)26-23(31)21(30)19(20(29)12-4-3-5-14(10-12)27(33)34)22-15-6-1-2-7-16(15)24(32)37-22/h1-11,19,22H,(H,26,31)/t19-,22+/m0/s1.
What are the key properties of (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide has a molecular weight of 523.84 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 98535451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).