2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C26H28FNO5 — CID 59094656

IUPAC2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(CO[C@H]2CCC[C@@H](OCc3nc(-c4ccc(F)cc4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C26H28FNO5/c1-16-5-3-6-19(24(16)26(29)30)14-31-21-7-4-8-22(13-21)32-15-23-17(2)33-25(28-23)18-9-11-20(27)12-10-18/h3,5-6,9-12,21-22H,4,7-8,13-15H2,1-2H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyCQUZKQUTMAVETM-FCHUYYIVSA-N
MW453.51 g/mol
LogP5.84
Rot. Bonds8

About 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 59094656) has the molecular formula C26H28FNO5 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID59094656
Molecular FormulaC26H28FNO5
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(CO[C@H]2CCC[C@@H](OCc3nc(-c4ccc(F)cc4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C26H28FNO5/c1-16-5-3-6-19(24(16)26(29)30)14-31-21-7-4-8-22(13-21)32-15-23-17(2)33-25(28-23)18-9-11-20(27)12-10-18/h3,5-6,9-12,21-22H,4,7-8,13-15H2,1-2H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyCQUZKQUTMAVETM-FCHUYYIVSA-N
XLogP5.84
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 59094656) is 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is Cc1cccc(CO[C@H]2CCC[C@@H](OCc3nc(-c4ccc(F)cc4)oc3C)C2)c1C(=O)O.
What is the InChIKey of 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is CQUZKQUTMAVETM-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H28FNO5/c1-16-5-3-6-19(24(16)26(29)30)14-31-21-7-4-8-22(13-21)32-15-23-17(2)33-25(28-23)18-9-11-20(27)12-10-18/h3,5-6,9-12,21-22H,4,7-8,13-15H2,1-2H3,(H,29,30)/t21-,22+/m0/s1.
What are the key properties of 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 453.51 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 59094656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).