4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

C34H24F2N2O4 — CID 176772539

About 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772539) has the molecular formula C34H24F2N2O4 and a molecular weight of 562.57 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772539
• Molecular Formula: C34H24F2N2O4
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.17
• IUPAC Name: 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2cc(F)ccc2F)cc2noc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H24F2N2O4/c1-19(21-8-10-23(11-9-21)34(40)41)37-33(39)28-16-25(27-18-26(35)12-13-29(27)36)17-30-32(28)31(42-38-30)15-20-6-7-22-4-2-3-5-24(22)14-20/h2-14,16-19H,15H2,1H3,(H,37,39)(H,40,41)/t19-/m0/s1
• InChIKey: JSRLJYLZIWVWLT-IBGZPJMESA-N
• XLogP: 7.71
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176772539) is 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)ccc2F)cc2noc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is JSRLJYLZIWVWLT-IBGZPJMESA-N. The full InChI is InChI=1S/C34H24F2N2O4/c1-19(21-8-10-23(11-9-21)34(40)41)37-33(39)28-16-25(27-18-26(35)12-13-29(27)36)17-30-32(28)31(42-38-30)15-20-6-7-22-4-2-3-5-24(22)14-20/h2-14,16-19H,15H2,1H3,(H,37,39)(H,40,41)/t19-/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 562.57 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).