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

C25H26FNO5 — CID 22493645

IUPAC2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
InChIInChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29)
InChIKeyYMHHKFPAJUWMQZ-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.53
Rot. Bonds8

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

2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 22493645) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID22493645
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
InChIInChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29)
InChIKeyYMHHKFPAJUWMQZ-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 22493645) is 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is Cc1cccc(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O.
What is the InChIKey of 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is YMHHKFPAJUWMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29).
What are the key properties of 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 439.48 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 22493645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).