N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C26H24N4O5 — CID 135645411

About N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 135645411) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 135645411
• Molecular Formula: C26H24N4O5
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3O)nc2c1
• InChI: InChI=1S/C26H24N4O5/c1-15-11-16(2)24-20(12-15)28-26(35-24)19-14-18(6-8-23(19)31)27-25(32)17-5-7-21(22(13-17)30(33)34)29-9-3-4-10-29/h5-8,11-14,31H,3-4,9-10H2,1-2H3,(H,27,32)
• InChIKey: KNMOTSNWKJWAOG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 121.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 135645411) is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3O)nc2c1.

What is the InChIKey of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is KNMOTSNWKJWAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-15-11-16(2)24-20(12-15)28-26(35-24)19-14-18(6-8-23(19)31)27-25(32)17-5-7-21(22(13-17)30(33)34)29-9-3-4-10-29/h5-8,11-14,31H,3-4,9-10H2,1-2H3,(H,27,32).

What are the key properties of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 472.50 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 135645411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).