4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

C34H25FN2O4 — CID 176771217

About 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771217) has the molecular formula C34H25FN2O4 and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771217
• Molecular Formula: C34H25FN2O4
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccccc2)cc2onc(Cc3ccc4c(F)cccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H25FN2O4/c1-20(22-11-13-24(14-12-22)34(39)40)36-33(38)28-18-26(23-6-3-2-4-7-23)19-31-32(28)30(37-41-31)17-21-10-15-27-25(16-21)8-5-9-29(27)35/h2-16,18-20H,17H2,1H3,(H,36,38)(H,39,40)/t20-/m0/s1
• InChIKey: WFAYSIRAHKQBKH-FQEVSTJZSA-N
• XLogP: 7.57
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176771217) is 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cc2onc(Cc3ccc4c(F)cccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is WFAYSIRAHKQBKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H25FN2O4/c1-20(22-11-13-24(14-12-22)34(39)40)36-33(38)28-18-26(23-6-3-2-4-7-23)19-31-32(28)30(37-41-31)17-21-10-15-27-25(16-21)8-5-9-29(27)35/h2-16,18-20H,17H2,1H3,(H,36,38)(H,39,40)/t20-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 544.58 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).