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

C26H20N2O7 — CID 124632095

IUPAC(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESCc1ccc(NC(=O)C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C26H20N2O7/c1-14-10-11-20(15(2)12-14)27-25(31)23(30)21(22(29)16-6-5-7-17(13-16)28(33)34)24-18-8-3-4-9-19(18)26(32)35-24/h3-13,21,24H,1-2H3,(H,27,31)/t21-,24-/m0/s1
InChIKeyNTIQSSGVNSGONP-URXFXBBRSA-N
MW472.45 g/mol
LogP4.13
Rot. Bonds7

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

(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (PubChem CID 124632095) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
PubChem CID124632095
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESCc1ccc(NC(=O)C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C26H20N2O7/c1-14-10-11-20(15(2)12-14)27-25(31)23(30)21(22(29)16-6-5-7-17(13-16)28(33)34)24-18-8-3-4-9-19(18)26(32)35-24/h3-13,21,24H,1-2H3,(H,27,31)/t21-,24-/m0/s1
InChIKeyNTIQSSGVNSGONP-URXFXBBRSA-N
XLogP4.13
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.13
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

(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-(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-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98392930
(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)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134114
(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)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 98394137
3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 6054635
(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388755
(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98387850

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The IUPAC name of (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (CID 124632095) is (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c(C)c1.
What is the InChIKey of (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The InChIKey is NTIQSSGVNSGONP-URXFXBBRSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-14-10-11-20(15(2)12-14)27-25(31)23(30)21(22(29)16-6-5-7-17(13-16)28(33)34)24-18-8-3-4-9-19(18)26(32)35-24/h3-13,21,24H,1-2H3,(H,27,31)/t21-,24-/m0/s1.
What are the key properties of (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide has a molecular weight of 472.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 124632095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).