(3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate

C16H17F2NO5 — CID 139410697

IUPAC(3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC1(C(=O)OCCC(=O)OC)CC(c2cc(F)cc(F)c2)=NO1
InChIInChI=1S/C16H17F2NO5/c1-3-16(15(21)23-5-4-14(20)22-2)9-13(19-24-16)10-6-11(17)8-12(18)7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyGBNCEEYQJSRQQM-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.34
Rot. Bonds6

About (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate

(3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 139410697) has the molecular formula C16H17F2NO5 and a molecular weight of 341.31 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID139410697
Molecular FormulaC16H17F2NO5
Molecular Weight341.31 g/mol
Exact Mass341.11
IUPAC Name(3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC1(C(=O)OCCC(=O)OC)CC(c2cc(F)cc(F)c2)=NO1
InChIInChI=1S/C16H17F2NO5/c1-3-16(15(21)23-5-4-14(20)22-2)9-13(19-24-16)10-6-11(17)8-12(18)7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyGBNCEEYQJSRQQM-UHFFFAOYSA-N
XLogP2.34
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate (CID 139410697) is (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate is CCC1(C(=O)OCCC(=O)OC)CC(c2cc(F)cc(F)c2)=NO1.
What is the InChIKey of (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is GBNCEEYQJSRQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO5/c1-3-16(15(21)23-5-4-14(20)22-2)9-13(19-24-16)10-6-11(17)8-12(18)7-10/h6-8H,3-5,9H2,1-2H3.
What are the key properties of (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate?
(3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 139410697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).