(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide

C30H20ClNO5 — CID 98388363

IUPAC(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
SMILESO=C(Nc1ccc(Cl)cc1)C(=O)[C@@H](C(=O)c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C30H20ClNO5/c31-19-14-16-20(17-15-19)32-29(35)27(34)25(28-23-12-6-7-13-24(23)30(36)37-28)26(33)22-11-5-4-10-21(22)18-8-2-1-3-9-18/h1-17,25,28H,(H,32,35)/t25-,28+/m1/s1
InChIKeyBHOBKTKWZATDJW-NAKRPHOHSA-N
MW509.95 g/mol
LogP5.93
Rot. Bonds7

About (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide

(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide (PubChem CID 98388363) has the molecular formula C30H20ClNO5 and a molecular weight of 509.95 g/mol. Its IUPAC name is (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide.

Molecular Properties

Compound Name(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
PubChem CID98388363
Molecular FormulaC30H20ClNO5
Molecular Weight509.95 g/mol
Exact Mass509.10
IUPAC Name(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
SMILESO=C(Nc1ccc(Cl)cc1)C(=O)[C@@H](C(=O)c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C30H20ClNO5/c31-19-14-16-20(17-15-19)32-29(35)27(34)25(28-23-12-6-7-13-24(23)30(36)37-28)26(33)22-11-5-4-10-21(22)18-8-2-1-3-9-18/h1-17,25,28H,(H,32,35)/t25-,28+/m1/s1
InChIKeyBHOBKTKWZATDJW-NAKRPHOHSA-N
XLogP5.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.93
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-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide
CID 98394680
(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)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98390390
(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134114
(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-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134120
(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)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6148734
2-(4-chlorophenyl)-N-phenylbenzamide
CID 102340259
N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide
CID 5143133
N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
CID 4063589

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The IUPAC name of (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide (CID 98388363) is (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide.
What is the SMILES notation for (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The canonical SMILES for (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide is O=C(Nc1ccc(Cl)cc1)C(=O)[C@@H](C(=O)c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The InChIKey is BHOBKTKWZATDJW-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H20ClNO5/c31-19-14-16-20(17-15-19)32-29(35)27(34)25(28-23-12-6-7-13-24(23)30(36)37-28)26(33)22-11-5-4-10-21(22)18-8-2-1-3-9-18/h1-17,25,28H,(H,32,35)/t25-,28+/m1/s1.
What are the key properties of (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide has a molecular weight of 509.95 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide is sourced from PubChem (CID 98388363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).