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

C18H13F2NO4 — CID 16869952

IUPAC[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
SMILESCOc1ccc(-c2cc(COC(=O)c3ccc(F)c(F)c3)no2)cc1
InChIInChI=1S/C18H13F2NO4/c1-23-14-5-2-11(3-6-14)17-9-13(21-25-17)10-24-18(22)12-4-7-15(19)16(20)8-12/h2-9H,10H2,1H3
InChIKeyDVXFGXAFUWUUGZ-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.99
Rot. Bonds5

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

[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate (PubChem CID 16869952) has the molecular formula C18H13F2NO4 and a molecular weight of 345.30 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
PubChem CID16869952
Molecular FormulaC18H13F2NO4
Molecular Weight345.30 g/mol
Exact Mass345.08
IUPAC Name[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
SMILESCOc1ccc(-c2cc(COC(=O)c3ccc(F)c(F)c3)no2)cc1
InChIInChI=1S/C18H13F2NO4/c1-23-14-5-2-11(3-6-14)17-9-13(21-25-17)10-24-18(22)12-4-7-15(19)16(20)8-12/h2-9H,10H2,1H3
InChIKeyDVXFGXAFUWUUGZ-UHFFFAOYSA-N
XLogP3.99
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
CID 16869448
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 3-methoxybenzoate
CID 16869669
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-chlorobenzoate
CID 16869687
(5-phenyl-1,2-oxazol-3-yl)methyl 3-methoxybenzoate
CID 9019208
2-O-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 16870041
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869944
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 16869565
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 16870033
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,5-dimethylbenzoate
CID 16869420
(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
CID 52515134
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate (CID 16869952) is [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate is COc1ccc(-c2cc(COC(=O)c3ccc(F)c(F)c3)no2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate?
The InChIKey is DVXFGXAFUWUUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO4/c1-23-14-5-2-11(3-6-14)17-9-13(21-25-17)10-24-18(22)12-4-7-15(19)16(20)8-12/h2-9H,10H2,1H3.
What are the key properties of [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate?
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate has a molecular weight of 345.30 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate is sourced from PubChem (CID 16869952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).