5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide

C27H21ClN2O3 — CID 17092473

About 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide (PubChem CID 17092473) has the molecular formula C27H21ClN2O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide
• PubChem CID: 17092473
• Molecular Formula: C27H21ClN2O3
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.12
• IUPAC Name: 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide
• SMILES: Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)oc2cc1C
• InChI: InChI=1S/C27H21ClN2O3/c1-15-4-5-19(27-30-22-12-16(2)17(3)13-25(22)33-27)14-21(15)29-26(31)24-11-10-23(32-24)18-6-8-20(28)9-7-18/h4-14H,1-3H3,(H,29,31)
• InChIKey: AJDFZUNDPSOXOY-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide (CID 17092473) is 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide is Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)oc2cc1C.

What is the InChIKey of 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide?

The InChIKey is AJDFZUNDPSOXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O3/c1-15-4-5-19(27-30-22-12-16(2)17(3)13-25(22)33-27)14-21(15)29-26(31)24-11-10-23(32-24)18-6-8-20(28)9-7-18/h4-14H,1-3H3,(H,29,31).

What are the key properties of 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide?

5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide has a molecular weight of 456.93 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 17092473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).