3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide

C22H16Cl2N2O2 — CID 4518075

About 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide

3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide (PubChem CID 4518075) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide
• PubChem CID: 4518075
• Molecular Formula: C22H16Cl2N2O2
• Molecular Weight: 411.29 g/mol
• Exact Mass: 410.06
• IUPAC Name: 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(C)c(Cl)c4)c3)oc2c1
• InChI: InChI=1S/C22H16Cl2N2O2/c1-12-3-8-18-20(9-12)28-22(26-18)15-6-7-16(23)19(11-15)25-21(27)14-5-4-13(2)17(24)10-14/h3-11H,1-2H3,(H,25,27)
• InChIKey: SOUNBVITZKBGPZ-UHFFFAOYSA-N
• XLogP: 6.67
• 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	411.29
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide (CID 4518075) is 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide is Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(C)c(Cl)c4)c3)oc2c1.

What is the InChIKey of 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide?

The InChIKey is SOUNBVITZKBGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c1-12-3-8-18-20(9-12)28-22(26-18)15-6-7-16(23)19(11-15)25-21(27)14-5-4-13(2)17(24)10-14/h3-11H,1-2H3,(H,25,27).

What are the key properties of 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide?

3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide has a molecular weight of 411.29 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 4518075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).