2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid

C26H28FNO4 — CID 22493671

About 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid

2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid (PubChem CID 22493671) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid
• PubChem CID: 22493671
• Molecular Formula: C26H28FNO4
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.20
• IUPAC Name: 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid
• SMILES: Cc1cccc(CCC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
• InChI: InChI=1S/C26H28FNO4/c1-17-4-2-6-19(24(17)26(29)30)9-8-18-5-3-7-23(14-18)31-15-22-16-32-25(28-22)20-10-12-21(27)13-11-20/h2,4,6,10-13,16,18,23H,3,5,7-9,14-15H2,1H3,(H,29,30)
• InChIKey: VWNVTUGLEFEZIT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid?

The IUPAC name of 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid (CID 22493671) is 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid.

What is the SMILES notation for 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid?

The canonical SMILES for 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid is Cc1cccc(CCC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O.

What is the InChIKey of 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid?

The InChIKey is VWNVTUGLEFEZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-17-4-2-6-19(24(17)26(29)30)9-8-18-5-3-7-23(14-18)31-15-22-16-32-25(28-22)20-10-12-21(27)13-11-20/h2,4,6,10-13,16,18,23H,3,5,7-9,14-15H2,1H3,(H,29,30).

What are the key properties of 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid?

2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid has a molecular weight of 437.51 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid is sourced from PubChem (CID 22493671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).