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

C28H22Cl2N2O2 — CID 4566703

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

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 4566703) has the molecular formula C28H22Cl2N2O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide
• PubChem CID: 4566703
• Molecular Formula: C28H22Cl2N2O2
• Molecular Weight: 489.40 g/mol
• Exact Mass: 488.11
• IUPAC Name: N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1
• InChI: InChI=1S/C28H22Cl2N2O2/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)
• InChIKey: XARNFPYMKGZESZ-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.40
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide (CID 4566703) is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide.

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

The canonical SMILES for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5c(Cl)cccc45)c3)nc2c1.

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

The InChIKey is XARNFPYMKGZESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O2/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).

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

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 489.40 g/mol, XLogP of 8.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 4566703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).