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

C25H26FNO5 — CID 59094662

IUPAC2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid
SMILESCc1cccc(OC[C@@H]2CCC[C@H](OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
InChIInChI=1S/C25H26FNO5/c1-16-4-2-7-22(23(16)25(28)29)31-13-17-5-3-6-21(12-17)30-14-20-15-32-24(27-20)18-8-10-19(26)11-9-18/h2,4,7-11,15,17,21H,3,5-6,12-14H2,1H3,(H,28,29)/t17-,21+/m1/s1
InChIKeyCDOHTEGLDZHDJS-UTKZUKDTSA-N
MW439.48 g/mol
LogP5.64
Rot. Bonds8

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

2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid (PubChem CID 59094662) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid
PubChem CID59094662
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid
SMILESCc1cccc(OC[C@@H]2CCC[C@H](OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
InChIInChI=1S/C25H26FNO5/c1-16-4-2-7-22(23(16)25(28)29)31-13-17-5-3-6-21(12-17)30-14-20-15-32-24(27-20)18-8-10-19(26)11-9-18/h2,4,7-11,15,17,21H,3,5-6,12-14H2,1H3,(H,28,29)/t17-,21+/m1/s1
InChIKeyCDOHTEGLDZHDJS-UTKZUKDTSA-N
XLogP5.64
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid (CID 59094662) is 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid is Cc1cccc(OC[C@@H]2CCC[C@H](OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O.
What is the InChIKey of 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid?
The InChIKey is CDOHTEGLDZHDJS-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-16-4-2-7-22(23(16)25(28)29)31-13-17-5-3-6-21(12-17)30-14-20-15-32-24(27-20)18-8-10-19(26)11-9-18/h2,4,7-11,15,17,21H,3,5-6,12-14H2,1H3,(H,28,29)/t17-,21+/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid?
2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid has a molecular weight of 439.48 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-6-methylbenzoic acid is sourced from PubChem (CID 59094662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).