6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C42H37FN4O6 — CID 145219639

About 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 145219639) has the molecular formula C42H37FN4O6 and a molecular weight of 712.78 g/mol. Its IUPAC name is 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
• PubChem CID: 145219639
• Molecular Formula: C42H37FN4O6
• Molecular Weight: 712.78 g/mol
• Exact Mass: 712.27
• IUPAC Name: 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
• SMILES: O=C(NCCCCc1ccc(-c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)cc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
• InChI: InChI=1S/C42H37FN4O6/c43-34-20-16-31(17-21-34)33-19-23-36-38(27-33)53-42(51)47(36)40(49)45-25-7-5-11-29-12-14-30(15-13-29)32-18-22-35-37(26-32)52-41(50)46(35)39(48)44-24-6-4-10-28-8-2-1-3-9-28/h1-3,8-9,12-23,26-27H,4-7,10-11,24-25H2,(H,44,48)(H,45,49)
• InChIKey: VACQRQMFUHQDIS-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 128.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.78
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?

The IUPAC name of 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 145219639) is 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

What is the SMILES notation for 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?

The canonical SMILES for 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is O=C(NCCCCc1ccc(-c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)cc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.

What is the InChIKey of 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?

The InChIKey is VACQRQMFUHQDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN4O6/c43-34-20-16-31(17-21-34)33-19-23-36-38(27-33)53-42(51)47(36)40(49)45-25-7-5-11-29-12-14-30(15-13-29)32-18-22-35-37(26-32)52-41(50)46(35)39(48)44-24-6-4-10-28-8-2-1-3-9-28/h1-3,8-9,12-23,26-27H,4-7,10-11,24-25H2,(H,44,48)(H,45,49).

What are the key properties of 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?

6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 712.78 g/mol, XLogP of 8.14, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carbonyl]amino]butyl]phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 145219639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).