2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide

C23H18ClN3O5 — CID 3323656

About 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide

2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide (PubChem CID 3323656) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
• PubChem CID: 3323656
• Molecular Formula: C23H18ClN3O5
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.09
• IUPAC Name: 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
• SMILES: COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C23H18ClN3O5/c1-12-8-18-21(9-13(12)2)32-23(26-18)14-4-7-20(31-3)19(10-14)25-22(28)16-6-5-15(27(29)30)11-17(16)24/h4-11H,1-3H3,(H,25,28)
• InChIKey: RIBZEPYTPAKGRP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	5.93
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 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide (CID 3323656) is 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide is COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide?

The InChIKey is RIBZEPYTPAKGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c1-12-8-18-21(9-13(12)2)32-23(26-18)14-4-7-20(31-3)19(10-14)25-22(28)16-6-5-15(27(29)30)11-17(16)24/h4-11H,1-3H3,(H,25,28).

What are the key properties of 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide?

2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide has a molecular weight of 451.87 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 3323656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).