4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

C36H26F2N2O5 — CID 176771714

About 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771714) has the molecular formula C36H26F2N2O5 and a molecular weight of 604.61 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771714
• Molecular Formula: C36H26F2N2O5
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.18
• IUPAC Name: 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)cc2oc(=O)n(Cc3ccc(-c4ccccc4)cc3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C36H26F2N2O5/c1-21(23-11-13-26(14-12-23)35(42)43)39-34(41)29-17-28(27-15-16-30(37)31(38)18-27)19-32-33(29)40(36(44)45-32)20-22-7-9-25(10-8-22)24-5-3-2-4-6-24/h2-19,21H,20H2,1H3,(H,39,41)(H,42,43)/t21-/m0/s1
• InChIKey: GUTJYBSHAZEUEC-NRFANRHFSA-N
• XLogP: 7.44
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176771714) is 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)cc2oc(=O)n(Cc3ccc(-c4ccccc4)cc3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is GUTJYBSHAZEUEC-NRFANRHFSA-N. The full InChI is InChI=1S/C36H26F2N2O5/c1-21(23-11-13-26(14-12-23)35(42)43)39-34(41)29-17-28(27-15-16-30(37)31(38)18-27)19-32-33(29)40(36(44)45-32)20-22-7-9-25(10-8-22)24-5-3-2-4-6-24/h2-19,21H,20H2,1H3,(H,39,41)(H,42,43)/t21-/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 604.61 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).