1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one

C16H19F2NO3 — CID 157192928

IUPAC1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one
SMILESCOCCCCC(=O)CC1CC(c2ccc(F)cc2F)=NO1
InChIInChI=1S/C16H19F2NO3/c1-21-7-3-2-4-12(20)9-13-10-16(19-22-13)14-6-5-11(17)8-15(14)18/h5-6,8,13H,2-4,7,9-10H2,1H3
InChIKeyAPXJIJYCXOJRBU-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.23
Rot. Bonds8

About 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one

1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one (PubChem CID 157192928) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one
PubChem CID157192928
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one
SMILESCOCCCCC(=O)CC1CC(c2ccc(F)cc2F)=NO1
InChIInChI=1S/C16H19F2NO3/c1-21-7-3-2-4-12(20)9-13-10-16(19-22-13)14-6-5-11(17)8-15(14)18/h5-6,8,13H,2-4,7,9-10H2,1H3
InChIKeyAPXJIJYCXOJRBU-UHFFFAOYSA-N
XLogP3.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]ethanone
CID 66618449
Methyl 5-[(e)-2-phenylethenyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 129839349
Methyl 5-[(1e)-prop-1-en-1-yl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 129839565
ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate
CID 162415233
Ethyl 2,2-difluoro-3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)propanoate
CID 162417693
Ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 162417694
Ethyl 2,2-difluoro-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 162417697
Ethyl 2,2-difluoro-3-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 162417704
Ethyl 5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 14921232
1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one
CID 12708131
[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 42647391
3-(4-Fluorophenyl)-4,5-dihydro-5-isoxazoleacetamide
CID 42647405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one?
The IUPAC name of 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one (CID 157192928) is 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one is COCCCCC(=O)CC1CC(c2ccc(F)cc2F)=NO1.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one?
The InChIKey is APXJIJYCXOJRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-21-7-3-2-4-12(20)9-13-10-16(19-22-13)14-6-5-11(17)8-15(14)18/h5-6,8,13H,2-4,7,9-10H2,1H3.
What are the key properties of 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one?
1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one has a molecular weight of 311.33 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyhexan-2-one is sourced from PubChem (CID 157192928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).