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

C24H16FNO5 — CID 98394680

IUPAC(3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide
SMILESO=C(Nc1ccccc1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C24H16FNO5/c25-18-13-7-6-12-17(18)20(27)19(21(28)23(29)26-14-8-2-1-3-9-14)22-15-10-4-5-11-16(15)24(30)31-22/h1-13,19,22H,(H,26,29)/t19-,22-/m1/s1
InChIKeyDBBVNDGQANXYMF-DENIHFKCSA-N
MW417.39 g/mol
LogP3.74
Rot. Bonds6

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

(3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide (PubChem CID 98394680) has the molecular formula C24H16FNO5 and a molecular weight of 417.39 g/mol. Its IUPAC name is (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name(3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide
PubChem CID98394680
Molecular FormulaC24H16FNO5
Molecular Weight417.39 g/mol
Exact Mass417.10
IUPAC Name(3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide
SMILESO=C(Nc1ccccc1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C24H16FNO5/c25-18-13-7-6-12-17(18)20(27)19(21(28)23(29)26-14-8-2-1-3-9-14)22-15-10-4-5-11-16(15)24(30)31-22/h1-13,19,22H,(H,26,29)/t19-,22-/m1/s1
InChIKeyDBBVNDGQANXYMF-DENIHFKCSA-N
XLogP3.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.74
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

(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134114
(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388363
(3S)-N-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134120
(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388755
methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate
CID 98131438
(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-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98390390
(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98389719
(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
CID 98394917
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98134106
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide?
The IUPAC name of (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide (CID 98394680) is (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide.
What is the SMILES notation for (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide?
The canonical SMILES for (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide is O=C(Nc1ccccc1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide?
The InChIKey is DBBVNDGQANXYMF-DENIHFKCSA-N. The full InChI is InChI=1S/C24H16FNO5/c25-18-13-7-6-12-17(18)20(27)19(21(28)23(29)26-14-8-2-1-3-9-14)22-15-10-4-5-11-16(15)24(30)31-22/h1-13,19,22H,(H,26,29)/t19-,22-/m1/s1.
What are the key properties of (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide?
(3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide has a molecular weight of 417.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide is sourced from PubChem (CID 98394680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).