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

C30H23NO5 — CID 98131445

IUPAC(3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESCc1cccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1C
InChIInChI=1S/C30H23NO5/c1-17-8-7-13-24(18(17)2)31-29(34)27(33)25(28-22-11-5-6-12-23(22)30(35)36-28)26(32)21-15-14-19-9-3-4-10-20(19)16-21/h3-16,25,28H,1-2H3,(H,31,34)/t25-,28-/m0/s1
InChIKeyPISVECFSJKJLAU-LSYYVWMOSA-N
MW477.52 g/mol
LogP5.38
Rot. Bonds6

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

(3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (PubChem CID 98131445) has the molecular formula C30H23NO5 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
PubChem CID98131445
Molecular FormulaC30H23NO5
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC Name(3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESCc1cccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1C
InChIInChI=1S/C30H23NO5/c1-17-8-7-13-24(18(17)2)31-29(34)27(33)25(28-22-11-5-6-12-23(22)30(35)36-28)26(32)21-15-14-19-9-3-4-10-20(19)16-21/h3-16,25,28H,1-2H3,(H,31,34)/t25-,28-/m0/s1
InChIKeyPISVECFSJKJLAU-LSYYVWMOSA-N
XLogP5.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98387850
(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)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 98394137
(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388755
(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-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide
CID 98297406
N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide
CID 158338476
(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide
CID 124632125
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 124553033
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The IUPAC name of (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (CID 98131445) is (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is Cc1cccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1C.
What is the InChIKey of (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The InChIKey is PISVECFSJKJLAU-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H23NO5/c1-17-8-7-13-24(18(17)2)31-29(34)27(33)25(28-22-11-5-6-12-23(22)30(35)36-28)26(32)21-15-14-19-9-3-4-10-20(19)16-21/h3-16,25,28H,1-2H3,(H,31,34)/t25-,28-/m0/s1.
What are the key properties of (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
(3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide has a molecular weight of 477.52 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 98131445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).