5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide

C25H16Cl2N2O4 — CID 135609226

About 5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide

5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide (PubChem CID 135609226) has the molecular formula C25H16Cl2N2O4 and a molecular weight of 479.32 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
• PubChem CID: 135609226
• Molecular Formula: C25H16Cl2N2O4
• Molecular Weight: 479.32 g/mol
• Exact Mass: 478.05
• IUPAC Name: 5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
• SMILES: Cc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc3O)nc2c1
• InChI: InChI=1S/C25H16Cl2N2O4/c1-13-2-7-22-19(10-13)29-25(33-22)17-12-15(4-6-20(17)30)28-24(31)23-9-8-21(32-23)16-5-3-14(26)11-18(16)27/h2-12,30H,1H3,(H,28,31)
• InChIKey: MZBKLSWINVJEKH-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 88.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.32
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide (CID 135609226) is 5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide is Cc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc3O)nc2c1.

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

The InChIKey is MZBKLSWINVJEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O4/c1-13-2-7-22-19(10-13)29-25(33-22)17-12-15(4-6-20(17)30)28-24(31)23-9-8-21(32-23)16-5-3-14(26)11-18(16)27/h2-12,30H,1H3,(H,28,31).

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

5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 479.32 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 135609226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).