3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C27H18Cl2N2O3 — CID 5124951

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 5124951) has the molecular formula C27H18Cl2N2O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 5124951
• Molecular Formula: C27H18Cl2N2O3
• Molecular Weight: 489.36 g/mol
• Exact Mass: 488.07
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)cc3)oc2c1
• InChI: InChI=1S/C27H18Cl2N2O3/c1-16-5-12-22-24(15-16)34-27(31-22)17-6-8-18(9-7-17)30-25(32)14-11-19-10-13-23(33-19)20-3-2-4-21(28)26(20)29/h2-15H,1H3,(H,30,32)
• InChIKey: VUQDTRJGBNOVFH-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.36
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 5124951) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is Cc1ccc2nc(-c3ccc(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)cc3)oc2c1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is VUQDTRJGBNOVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N2O3/c1-16-5-12-22-24(15-16)34-27(31-22)17-6-8-18(9-7-17)30-25(32)14-11-19-10-13-23(33-19)20-3-2-4-21(28)26(20)29/h2-15H,1H3,(H,30,32).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 489.36 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 5124951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).