4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide

C26H19BrN2O3 — CID 17116920

About 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide (PubChem CID 17116920) has the molecular formula C26H19BrN2O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
• PubChem CID: 17116920
• Molecular Formula: C26H19BrN2O3
• Molecular Weight: 487.35 g/mol
• Exact Mass: 486.06
• IUPAC Name: 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
• SMILES: COc1c(C(=O)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc2ccccc2c1Br
• InChI: InChI=1S/C26H19BrN2O3/c1-15-10-11-21-22(12-15)32-26(29-21)17-7-5-8-18(13-17)28-25(30)20-14-16-6-3-4-9-19(16)23(27)24(20)31-2/h3-14H,1-2H3,(H,28,30)
• InChIKey: UMUIZZOIFUDWJA-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.35
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide?

The IUPAC name of 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide (CID 17116920) is 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide?

The canonical SMILES for 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide is COc1c(C(=O)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc2ccccc2c1Br.

What is the InChIKey of 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide?

The InChIKey is UMUIZZOIFUDWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O3/c1-15-10-11-21-22(12-15)32-26(29-21)17-7-5-8-18(13-17)28-25(30)20-14-16-6-3-4-9-19(16)23(27)24(20)31-2/h3-14H,1-2H3,(H,28,30).

What are the key properties of 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide?

4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17116920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).