N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide

C24H21ClN2O6 — CID 135416422

About N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide (PubChem CID 135416422) has the molecular formula C24H21ClN2O6 and a molecular weight of 468.89 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 135416422
• Molecular Formula: C24H21ClN2O6
• Molecular Weight: 468.89 g/mol
• Exact Mass: 468.11
• IUPAC Name: N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)Nc2cc(C)c(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H21ClN2O6/c1-12-7-15(26-23(29)13-8-19(30-2)22(32-4)20(9-13)31-3)11-16(21(12)28)24-27-17-10-14(25)5-6-18(17)33-24/h5-11,28H,1-4H3,(H,26,29)
• InChIKey: LBBPHRRPMCGVJF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.89
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide (CID 135416422) is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2cc(C)c(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc(OC)c1OC.

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

The InChIKey is LBBPHRRPMCGVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6/c1-12-7-15(26-23(29)13-8-19(30-2)22(32-4)20(9-13)31-3)11-16(21(12)28)24-27-17-10-14(25)5-6-18(17)33-24/h5-11,28H,1-4H3,(H,26,29).

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

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 468.89 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 135416422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).