[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate

C18H13F2NO3 — CID 16869448

IUPAC[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
SMILESCc1ccc(-c2cc(COC(=O)c3ccc(F)c(F)c3)no2)cc1
InChIInChI=1S/C18H13F2NO3/c1-11-2-4-12(5-3-11)17-9-14(21-24-17)10-23-18(22)13-6-7-15(19)16(20)8-13/h2-9H,10H2,1H3
InChIKeyQCZMZPHKLLTACK-UHFFFAOYSA-N
MW329.30 g/mol
LogP4.29
Rot. Bonds4

About [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate

[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate (PubChem CID 16869448) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
PubChem CID16869448
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
SMILESCc1ccc(-c2cc(COC(=O)c3ccc(F)c(F)c3)no2)cc1
InChIInChI=1S/C18H13F2NO3/c1-11-2-4-12(5-3-11)17-9-14(21-24-17)10-23-18(22)13-6-7-15(19)16(20)8-13/h2-9H,10H2,1H3
InChIKeyQCZMZPHKLLTACK-UHFFFAOYSA-N
XLogP4.29
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
CID 16869952
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,5-dimethylbenzoate
CID 16869420
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-chlorobenzoate
CID 16869687
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2,5-dichlorobenzoate
CID 16869450
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 16869504
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 16869565
(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
CID 52515134
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 3-methoxybenzoate
CID 16869669
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869440
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl cyclopropanecarboxylate
CID 16869408
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 2,4-dichlorobenzoate
CID 16869694
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate?
The IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate (CID 16869448) is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate.
What is the SMILES notation for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate?
The canonical SMILES for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate is Cc1ccc(-c2cc(COC(=O)c3ccc(F)c(F)c3)no2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate?
The InChIKey is QCZMZPHKLLTACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3/c1-11-2-4-12(5-3-11)17-9-14(21-24-17)10-23-18(22)13-6-7-15(19)16(20)8-13/h2-9H,10H2,1H3.
What are the key properties of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate?
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate has a molecular weight of 329.30 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate is sourced from PubChem (CID 16869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).