(3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide

C26H20FNO7 — CID 98134120

IUPAC(3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)[C@H](C(=O)c2ccccc2F)[C@H]2OC(=O)c3ccccc32)c1
InChIInChI=1S/C26H20FNO7/c1-33-14-11-12-20(34-2)19(13-14)28-25(31)23(30)21(22(29)17-9-5-6-10-18(17)27)24-15-7-3-4-8-16(15)26(32)35-24/h3-13,21,24H,1-2H3,(H,28,31)/t21-,24-/m0/s1
InChIKeySCYNTKUOZGLNSD-URXFXBBRSA-N
MW477.44 g/mol
LogP3.76
Rot. Bonds8

About (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide

(3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (PubChem CID 98134120) has the molecular formula C26H20FNO7 and a molecular weight of 477.44 g/mol. Its IUPAC name is (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
PubChem CID98134120
Molecular FormulaC26H20FNO7
Molecular Weight477.44 g/mol
Exact Mass477.12
IUPAC Name(3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)[C@H](C(=O)c2ccccc2F)[C@H]2OC(=O)c3ccccc32)c1
InChIInChI=1S/C26H20FNO7/c1-33-14-11-12-20(34-2)19(13-14)28-25(31)23(30)21(22(29)17-9-5-6-10-18(17)27)24-15-7-3-4-8-16(15)26(32)35-24/h3-13,21,24H,1-2H3,(H,28,31)/t21-,24-/m0/s1
InChIKeySCYNTKUOZGLNSD-URXFXBBRSA-N
XLogP3.76
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.76
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'}

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Related Compounds

2-[2-[(2,5-dimethoxyphenyl)carbamoyl]phenyl]benzoic acid
CID 1348361
N-(2,5-dimethoxyphenyl)-2-methylsulfanylbenzamide
CID 966884
N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4141253
N-(2,5-dimethoxyphenyl)-2-(2-fluorophenoxy)acetamide
CID 7962741
3-chloro-N-(2,5-dimethoxyphenyl)-2-fluorobenzamide
CID 91722818
N-(2,5-dimethoxyphenyl)-2-(2-fluorophenyl)acetamide
CID 1228251
N-(2,5-dimethoxyphenyl)-2-(2-methoxyethoxy)benzamide
CID 17355355
N-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-2-methoxybenzamide
CID 28918895
6-N-(2,5-dimethoxyphenyl)-2-N-(2-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109100738
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
N-(5-tert-butyl-2-methoxyphenyl)-2-fluorobenzamide
CID 2086520

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The IUPAC name of (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (CID 98134120) is (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is COc1ccc(OC)c(NC(=O)C(=O)[C@H](C(=O)c2ccccc2F)[C@H]2OC(=O)c3ccccc32)c1.
What is the InChIKey of (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The InChIKey is SCYNTKUOZGLNSD-URXFXBBRSA-N. The full InChI is InChI=1S/C26H20FNO7/c1-33-14-11-12-20(34-2)19(13-14)28-25(31)23(30)21(22(29)17-9-5-6-10-18(17)27)24-15-7-3-4-8-16(15)26(32)35-24/h3-13,21,24H,1-2H3,(H,28,31)/t21-,24-/m0/s1.
What are the key properties of (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
(3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide has a molecular weight of 477.44 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 98134120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).