4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide

C27H20BrClN2O3 — CID 17318651

About 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17318651) has the molecular formula C27H20BrClN2O3 and a molecular weight of 535.83 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 17318651
• Molecular Formula: C27H20BrClN2O3
• Molecular Weight: 535.83 g/mol
• Exact Mass: 534.03
• IUPAC Name: 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
• SMILES: COc1c(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc2ccccc2c1Br
• InChI: InChI=1S/C27H20BrClN2O3/c1-14-10-15(2)24-22(11-14)31-27(34-24)19-13-17(8-9-21(19)29)30-26(32)20-12-16-6-4-5-7-18(16)23(28)25(20)33-3/h4-13H,1-3H3,(H,30,32)
• InChIKey: JMFKQWNBPRPUOR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.83
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?

The IUPAC name of 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide (CID 17318651) is 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?

The canonical SMILES for 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc2ccccc2c1Br.

What is the InChIKey of 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?

The InChIKey is JMFKQWNBPRPUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrClN2O3/c1-14-10-15(2)24-22(11-14)31-27(34-24)19-13-17(8-9-21(19)29)30-26(32)20-12-16-6-4-5-7-18(16)23(28)25(20)33-3/h4-13H,1-3H3,(H,30,32).

What are the key properties of 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?

4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 535.83 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17318651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).