methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate

C26H22FNO5 — CID 22241333

IUPACmethyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1COc1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H22FNO5/c1-17-5-3-6-19(24(17)26(29)30-2)14-31-22-7-4-8-23(13-22)32-15-21-16-33-25(28-21)18-9-11-20(27)12-10-18/h3-13,16H,14-15H2,1-2H3
InChIKeySVSSNKPHYQUAFF-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.73
Rot. Bonds8

About methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate

methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate (PubChem CID 22241333) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate
PubChem CID22241333
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Namemethyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1COc1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H22FNO5/c1-17-5-3-6-19(24(17)26(29)30-2)14-31-22-7-4-8-23(13-22)32-15-21-16-33-25(28-21)18-9-11-20(27)12-10-18/h3-13,16H,14-15H2,1-2H3
InChIKeySVSSNKPHYQUAFF-UHFFFAOYSA-N
XLogP5.73
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate?
The IUPAC name of methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate (CID 22241333) is methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate?
The canonical SMILES for methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate is COC(=O)c1c(C)cccc1COc1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate?
The InChIKey is SVSSNKPHYQUAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-17-5-3-6-19(24(17)26(29)30-2)14-31-22-7-4-8-23(13-22)32-15-21-16-33-25(28-21)18-9-11-20(27)12-10-18/h3-13,16H,14-15H2,1-2H3.
What are the key properties of methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate?
methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate has a molecular weight of 447.46 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate is sourced from PubChem (CID 22241333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).