5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide

C28H22BrClN2O2 — CID 2066726

About 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide

5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide (PubChem CID 2066726) has the molecular formula C28H22BrClN2O2 and a molecular weight of 533.85 g/mol. Its IUPAC name is 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide
• PubChem CID: 2066726
• Molecular Formula: C28H22BrClN2O2
• Molecular Weight: 533.85 g/mol
• Exact Mass: 532.06
• IUPAC Name: 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Br)cccc45)c3)nc2c1
• InChI: InChI=1S/C28H22BrClN2O2/c1-3-16(2)17-11-13-26-25(14-17)32-28(34-26)18-10-12-23(30)24(15-18)31-27(33)21-8-4-7-20-19(21)6-5-9-22(20)29/h4-16H,3H2,1-2H3,(H,31,33)/t16-/m1/s1
• InChIKey: DEMTXGBTEIODQH-MRXNPFEDSA-N
• XLogP: 8.83
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.85
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide?

The IUPAC name of 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide (CID 2066726) is 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide.

What is the SMILES notation for 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide?

The canonical SMILES for 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide is CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Br)cccc45)c3)nc2c1.

What is the InChIKey of 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide?

The InChIKey is DEMTXGBTEIODQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H22BrClN2O2/c1-3-16(2)17-11-13-26-25(14-17)32-28(34-26)18-10-12-23(30)24(15-18)31-27(33)21-8-4-7-20-19(21)6-5-9-22(20)29/h4-16H,3H2,1-2H3,(H,31,33)/t16-/m1/s1.

What are the key properties of 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide?

5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide has a molecular weight of 533.85 g/mol, XLogP of 8.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 2066726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).