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

C26H17Cl2NO6 — CID 98390390

IUPAC(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESCC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc(Cl)c(Cl)c2)[C@H]2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C26H17Cl2NO6/c1-13(30)14-6-9-16(10-7-14)29-25(33)23(32)21(22(31)15-8-11-19(27)20(28)12-15)24-17-4-2-3-5-18(17)26(34)35-24/h2-12,21,24H,1H3,(H,29,33)/t21-,24+/m1/s1
InChIKeyFHVIPLRTYBLADV-QPPBQGQZSA-N
MW510.33 g/mol
LogP5.11
Rot. Bonds7

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

(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (PubChem CID 98390390) has the molecular formula C26H17Cl2NO6 and a molecular weight of 510.33 g/mol. Its IUPAC name is (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
PubChem CID98390390
Molecular FormulaC26H17Cl2NO6
Molecular Weight510.33 g/mol
Exact Mass509.04
IUPAC Name(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESCC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc(Cl)c(Cl)c2)[C@H]2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C26H17Cl2NO6/c1-13(30)14-6-9-16(10-7-14)29-25(33)23(32)21(22(31)15-8-11-19(27)20(28)12-15)24-17-4-2-3-5-18(17)26(34)35-24/h2-12,21,24H,1H3,(H,29,33)/t21-,24+/m1/s1
InChIKeyFHVIPLRTYBLADV-QPPBQGQZSA-N
XLogP5.11
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.33
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The IUPAC name of (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (CID 98390390) is (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is CC(=O)c1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc(Cl)c(Cl)c2)[C@H]2OC(=O)c3ccccc32)cc1.
What is the InChIKey of (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The InChIKey is FHVIPLRTYBLADV-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H17Cl2NO6/c1-13(30)14-6-9-16(10-7-14)29-25(33)23(32)21(22(31)15-8-11-19(27)20(28)12-15)24-17-4-2-3-5-18(17)26(34)35-24/h2-12,21,24H,1H3,(H,29,33)/t21-,24+/m1/s1.
What are the key properties of (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide has a molecular weight of 510.33 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 98390390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).