N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide

C32H24FN3O4 — CID 23803496

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 23803496) has the molecular formula C32H24FN3O4 and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide
• PubChem CID: 23803496
• Molecular Formula: C32H24FN3O4
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide
• SMILES: Cc1ccc(CN(C(=O)c2ccccc2F)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1
• InChI: InChI=1S/C32H24FN3O4/c1-20-10-12-21(13-11-20)19-35(31(38)24-6-2-3-7-25(24)33)27-18-29(37)36(32(27)39)23-16-14-22(15-17-23)30-34-26-8-4-5-9-28(26)40-30/h2-17,27H,18-19H2,1H3
• InChIKey: WKAOPNWOMGTMIN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 83.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide (CID 23803496) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide.

What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide?

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CN(C(=O)c2ccccc2F)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1.

What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide?

The InChIKey is WKAOPNWOMGTMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3O4/c1-20-10-12-21(13-11-20)19-35(31(38)24-6-2-3-7-25(24)33)27-18-29(37)36(32(27)39)23-16-14-22(15-17-23)30-34-26-8-4-5-9-28(26)40-30/h2-17,27H,18-19H2,1H3.

What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide?

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 533.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 23803496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).