N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H21ClN4O4 — CID 17117215

About N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17117215) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17117215
• Molecular Formula: C25H21ClN4O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.13
• IUPAC Name: N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: Cc1ccc(-c2nc3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3o2)c(Cl)c1
• InChI: InChI=1S/C25H21ClN4O4/c1-15-4-7-18(19(26)12-15)25-28-20-14-17(6-9-23(20)34-25)27-24(31)16-5-8-21(22(13-16)30(32)33)29-10-2-3-11-29/h4-9,12-14H,2-3,10-11H2,1H3,(H,27,31)
• InChIKey: JFPZBPHRFZLOOP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17117215) is N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1ccc(-c2nc3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3o2)c(Cl)c1.

What is the InChIKey of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is JFPZBPHRFZLOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-15-4-7-18(19(26)12-15)25-28-20-14-17(6-9-23(20)34-25)27-24(31)16-5-8-21(22(13-16)30(32)33)29-10-2-3-11-29/h4-9,12-14H,2-3,10-11H2,1H3,(H,27,31).

What are the key properties of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 476.92 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17117215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).