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

C24H21N3O6 — CID 3321295

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

N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 3321295) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
• PubChem CID: 3321295
• Molecular Formula: C24H21N3O6
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
• SMILES: COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H21N3O6/c1-13-9-17-22(10-14(13)2)33-24(26-17)16-6-7-20(31-3)18(11-16)25-23(28)15-5-8-21(32-4)19(12-15)27(29)30/h5-12H,1-4H3,(H,25,28)
• InChIKey: ANWFMRPKRFZJHM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 116.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide (CID 3321295) is N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide.

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

The canonical SMILES for N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1.

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

The InChIKey is ANWFMRPKRFZJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-13-9-17-22(10-14(13)2)33-24(26-17)16-6-7-20(31-3)18(11-16)25-23(28)15-5-8-21(32-4)19(12-15)27(29)30/h5-12H,1-4H3,(H,25,28).

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

N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 447.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 3321295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).