(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide

C28H17N3O9 — CID 98389925

IUPAC(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C28H17N3O9/c32-24(17-10-9-15-5-1-2-6-16(15)13-17)23(26-19-7-3-4-8-20(19)28(35)40-26)25(33)27(34)29-21-12-11-18(30(36)37)14-22(21)31(38)39/h1-14,23,26H,(H,29,34)/t23-,26-/m1/s1
InChIKeyVFHXGINDQNUEFM-ZEQKJWHPSA-N
MW539.46 g/mol
LogP4.57
Rot. Bonds8

About (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide

(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide (PubChem CID 98389925) has the molecular formula C28H17N3O9 and a molecular weight of 539.46 g/mol. Its IUPAC name is (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
PubChem CID98389925
Molecular FormulaC28H17N3O9
Molecular Weight539.46 g/mol
Exact Mass539.10
IUPAC Name(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C28H17N3O9/c32-24(17-10-9-15-5-1-2-6-16(15)13-17)23(26-19-7-3-4-8-20(19)28(35)40-26)25(33)27(34)29-21-12-11-18(30(36)37)14-22(21)31(38)39/h1-14,23,26H,(H,29,34)/t23-,26-/m1/s1
InChIKeyVFHXGINDQNUEFM-ZEQKJWHPSA-N
XLogP4.57
TPSA175.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.57
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

(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98535451
N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
CID 4063589
(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)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98392930
(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98387850
(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-(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
(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98390390
1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate
CID 135720588

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The IUPAC name of (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide (CID 98389925) is (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide is O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The InChIKey is VFHXGINDQNUEFM-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H17N3O9/c32-24(17-10-9-15-5-1-2-6-16(15)13-17)23(26-19-7-3-4-8-20(19)28(35)40-26)25(33)27(34)29-21-12-11-18(30(36)37)14-22(21)31(38)39/h1-14,23,26H,(H,29,34)/t23-,26-/m1/s1.
What are the key properties of (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide has a molecular weight of 539.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 98389925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).