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

C26H28FNO5 — CID 22493683

IUPAC2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2CCCC(OCc3nc(-c4cccc(F)c4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C26H28FNO5/c1-16-6-3-8-19(24(16)26(29)30)14-31-21-10-5-11-22(13-21)32-15-23-17(2)33-25(28-23)18-7-4-9-20(27)12-18/h3-4,6-9,12,21-22H,5,10-11,13-15H2,1-2H3,(H,29,30)
InChIKeyUWYPAQLMXCJWFP-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.84
Rot. Bonds8

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

2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 22493683) has the molecular formula C26H28FNO5 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID22493683
Molecular FormulaC26H28FNO5
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2CCCC(OCc3nc(-c4cccc(F)c4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C26H28FNO5/c1-16-6-3-8-19(24(16)26(29)30)14-31-21-10-5-11-22(13-21)32-15-23-17(2)33-25(28-23)18-7-4-9-20(27)12-18/h3-4,6-9,12,21-22H,5,10-11,13-15H2,1-2H3,(H,29,30)
InChIKeyUWYPAQLMXCJWFP-UHFFFAOYSA-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-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 22493683) is 2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is Cc1cccc(COC2CCCC(OCc3nc(-c4cccc(F)c4)oc3C)C2)c1C(=O)O.
What is the InChIKey of 2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is UWYPAQLMXCJWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5/c1-16-6-3-8-19(24(16)26(29)30)14-31-21-10-5-11-22(13-21)32-15-23-17(2)33-25(28-23)18-7-4-9-20(27)12-18/h3-4,6-9,12,21-22H,5,10-11,13-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[3-[[2-(3-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-[[3-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 22493683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).