N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide

C32H24ClN3O4 — CID 23745376

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide (PubChem CID 23745376) has the molecular formula C32H24ClN3O4 and a molecular weight of 550.01 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide
• PubChem CID: 23745376
• Molecular Formula: C32H24ClN3O4
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.15
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N(Cc2ccccc2Cl)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1
• InChI: InChI=1S/C32H24ClN3O4/c1-20-7-6-9-22(17-20)31(38)35(19-23-8-2-3-10-25(23)33)27-18-29(37)36(32(27)39)24-15-13-21(14-16-24)30-34-26-11-4-5-12-28(26)40-30/h2-17,27H,18-19H2,1H3
• InChIKey: REGPXOJQFBWQIA-UHFFFAOYSA-N
• XLogP: 6.43
• 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	550.01
LogP ≤ 5	6.43
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]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide (CID 23745376) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide.

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

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide is Cc1cccc(C(=O)N(Cc2ccccc2Cl)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1.

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

The InChIKey is REGPXOJQFBWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O4/c1-20-7-6-9-22(17-20)31(38)35(19-23-8-2-3-10-25(23)33)27-18-29(37)36(32(27)39)24-15-13-21(14-16-24)30-34-26-11-4-5-12-28(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]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide?

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide has a molecular weight of 550.01 g/mol, XLogP of 6.43, 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]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 23745376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).