ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate

C27H30FNO5 — CID 22493672

IUPACethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate
SMILESCCOC(=O)c1cc(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1C
InChIInChI=1S/C27H30FNO5/c1-3-31-27(30)25-13-19(8-7-18(25)2)15-32-23-5-4-6-24(14-23)33-16-22-17-34-26(29-22)20-9-11-21(28)12-10-20/h7-13,17,23-24H,3-6,14-16H2,1-2H3
InChIKeyGLHAFJWWXHMGBS-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.01
Rot. Bonds9

About ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate

ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate (PubChem CID 22493672) has the molecular formula C27H30FNO5 and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate
PubChem CID22493672
Molecular FormulaC27H30FNO5
Molecular Weight467.54 g/mol
Exact Mass467.21
IUPAC Nameethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate
SMILESCCOC(=O)c1cc(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1C
InChIInChI=1S/C27H30FNO5/c1-3-31-27(30)25-13-19(8-7-18(25)2)15-32-23-5-4-6-24(14-23)33-16-22-17-34-26(29-22)20-9-11-21(28)12-10-20/h7-13,17,23-24H,3-6,14-16H2,1-2H3
InChIKeyGLHAFJWWXHMGBS-UHFFFAOYSA-N
XLogP6.01
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate with MolForge

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Related Compounds

Ave-8134
CID 11625114
Benzyl 2-phenyloxazole-4-carboxylate
CID 46866387
Ethyl 2-(4-Biphenylyl)-5-methyloxazole-4-carboxylate
CID 148703543
Benzyl 2-(3-fluorophenyl)oxazole-4-carboxylate
CID 46201705
3-[4-[[2-(3-Fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
CID 75511302
Npp1-IN-1
CID 162649330
4-[4-(2-Methylphenyl)phenyl]-2-phenyl-1,3-oxazole
CID 162670328
2-[[3-[[2-(4-Fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 22493645
Unii-qcp8DW2G1R
CID 59997891
Benzyl 2-(2-benzyloxyphenyl)oxazole-4-carboxylate
CID 10200081
Benzyl 2-(4-propoxyphenyl)oxazole-4-carboxylate
CID 46201110
Benzyl 2-(4-isopropoxyphenyl)oxazole-4-carboxylate
CID 46201111

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate?
The IUPAC name of ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate (CID 22493672) is ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate.
What is the SMILES notation for ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate?
The canonical SMILES for ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate is CCOC(=O)c1cc(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1C.
What is the InChIKey of ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate?
The InChIKey is GLHAFJWWXHMGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5/c1-3-31-27(30)25-13-19(8-7-18(25)2)15-32-23-5-4-6-24(14-23)33-16-22-17-34-26(29-22)20-9-11-21(28)12-10-20/h7-13,17,23-24H,3-6,14-16H2,1-2H3.
What are the key properties of ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate?
ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate has a molecular weight of 467.54 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-2-methylbenzoate is sourced from PubChem (CID 22493672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).