4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

C17H19FN2O4 — CID 10236800

IUPAC4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCCC1(CC)COC(=O)N1C(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C17H19FN2O4/c1-3-17(4-2)10-23-16(22)20(17)15(21)14-9-13(19-24-14)11-5-7-12(18)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyJPJHCEQDQXHEBQ-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.86
Rot. Bonds4

About 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 10236800) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
PubChem CID10236800
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCCC1(CC)COC(=O)N1C(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C17H19FN2O4/c1-3-17(4-2)10-23-16(22)20(17)15(21)14-9-13(19-24-14)11-5-7-12(18)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyJPJHCEQDQXHEBQ-UHFFFAOYSA-N
XLogP2.86
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

Ethyl 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 5308699
N-tert-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095769
N,N-diethyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095773
Ethyl 4-{[3-(2-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1-piperazinecarboxylate
CID 17095819
N-cyclohexyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619785
N-tert-butyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095814
N,N-diethyl-3-(2-fluorophenyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 17095818
3-(2-Fluorophenyl)-5-(pyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole
CID 53003043
[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 6619749
Methyl 1-[3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate
CID 16677762
methyl N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-N-methylglycinate
CID 45169386
3-(4-fluorobenzyl)-N-propyl-N-(tetrahydro-2-furanylmethyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 45190212

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 10236800) is 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is CCC1(CC)COC(=O)N1C(=O)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is JPJHCEQDQXHEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-3-17(4-2)10-23-16(22)20(17)15(21)14-9-13(19-24-14)11-5-7-12(18)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3.
What are the key properties of 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 334.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10236800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).