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

C24H24FNO5 — CID 59083245

IUPAC2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid
SMILESCc1cccc(O[C@H]2CCC[C@H](OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
InChIInChI=1S/C24H24FNO5/c1-15-4-2-7-21(22(15)24(27)28)31-20-6-3-5-19(12-20)29-13-18-14-30-23(26-18)16-8-10-17(25)11-9-16/h2,4,7-11,14,19-20H,3,5-6,12-13H2,1H3,(H,27,28)/t19-,20-/m0/s1
InChIKeyVKDNAZGEGFYWAI-PMACEKPBSA-N
MW425.46 g/mol
LogP5.39
Rot. Bonds7

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

2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid (PubChem CID 59083245) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid
PubChem CID59083245
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Name2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid
SMILESCc1cccc(O[C@H]2CCC[C@H](OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
InChIInChI=1S/C24H24FNO5/c1-15-4-2-7-21(22(15)24(27)28)31-20-6-3-5-19(12-20)29-13-18-14-30-23(26-18)16-8-10-17(25)11-9-16/h2,4,7-11,14,19-20H,3,5-6,12-13H2,1H3,(H,27,28)/t19-,20-/m0/s1
InChIKeyVKDNAZGEGFYWAI-PMACEKPBSA-N
XLogP5.39
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid?
The IUPAC name of 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid (CID 59083245) is 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid.
What is the SMILES notation for 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid?
The canonical SMILES for 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid is Cc1cccc(O[C@H]2CCC[C@H](OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O.
What is the InChIKey of 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid?
The InChIKey is VKDNAZGEGFYWAI-PMACEKPBSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-15-4-2-7-21(22(15)24(27)28)31-20-6-3-5-19(12-20)29-13-18-14-30-23(26-18)16-8-10-17(25)11-9-16/h2,4,7-11,14,19-20H,3,5-6,12-13H2,1H3,(H,27,28)/t19-,20-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid?
2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid has a molecular weight of 425.46 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-6-methylbenzoic acid is sourced from PubChem (CID 59083245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).