4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide

C21H13Cl3N2O2 — CID 23931543

About 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide

4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide (PubChem CID 23931543) has the molecular formula C21H13Cl3N2O2 and a molecular weight of 431.71 g/mol. Its IUPAC name is 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
• PubChem CID: 23931543
• Molecular Formula: C21H13Cl3N2O2
• Molecular Weight: 431.71 g/mol
• Exact Mass: 430.00
• IUPAC Name: 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)cc(Cl)c2o1
• InChI: InChI=1S/C21H13Cl3N2O2/c1-11-15(21-26-18-10-14(23)9-16(24)19(18)28-21)3-2-4-17(11)25-20(27)12-5-7-13(22)8-6-12/h2-10H,1H3,(H,25,27)
• InChIKey: YBLMVRJBLQPXJV-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.71
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The IUPAC name of 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide (CID 23931543) is 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide.

What is the SMILES notation for 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The canonical SMILES for 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)cc(Cl)c2o1.

What is the InChIKey of 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

The InChIKey is YBLMVRJBLQPXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2O2/c1-11-15(21-26-18-10-14(23)9-16(24)19(18)28-21)3-2-4-17(11)25-20(27)12-5-7-13(22)8-6-12/h2-10H,1H3,(H,25,27).

What are the key properties of 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide?

4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide has a molecular weight of 431.71 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide is sourced from PubChem (CID 23931543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).