[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate

C16H9F2NO5 — CID 45497910

IUPAC[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate
SMILESO=C(OCc1cc(-c2ccc(F)cc2F)on1)c1ccc(=O)oc1
InChIInChI=1S/C16H9F2NO5/c17-10-2-3-12(13(18)5-10)14-6-11(19-24-14)8-23-16(21)9-1-4-15(20)22-7-9/h1-7H,8H2
InChIKeyXQYXPRNOPAIYHT-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.93
Rot. Bonds4

About [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate

[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate (PubChem CID 45497910) has the molecular formula C16H9F2NO5 and a molecular weight of 333.25 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate
PubChem CID45497910
Molecular FormulaC16H9F2NO5
Molecular Weight333.25 g/mol
Exact Mass333.04
IUPAC Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate
SMILESO=C(OCc1cc(-c2ccc(F)cc2F)on1)c1ccc(=O)oc1
InChIInChI=1S/C16H9F2NO5/c17-10-2-3-12(13(18)5-10)14-6-11(19-24-14)8-23-16(21)9-1-4-15(20)22-7-9/h1-7H,8H2
InChIKeyXQYXPRNOPAIYHT-UHFFFAOYSA-N
XLogP2.93
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate?
The IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate (CID 45497910) is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate.
What is the SMILES notation for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate?
The canonical SMILES for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate is O=C(OCc1cc(-c2ccc(F)cc2F)on1)c1ccc(=O)oc1.
What is the InChIKey of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate?
The InChIKey is XQYXPRNOPAIYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO5/c17-10-2-3-12(13(18)5-10)14-6-11(19-24-14)8-23-16(21)9-1-4-15(20)22-7-9/h1-7H,8H2.
What are the key properties of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate?
[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate has a molecular weight of 333.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate is sourced from PubChem (CID 45497910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).