[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate

C21H16ClF2NO4 — CID 46695283

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(OC(=O)CCc1ncc(-c2c(F)cccc2F)o1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF2NO4/c1-12(21(27)13-5-7-14(22)8-6-13)28-19(26)10-9-18-25-11-17(29-18)20-15(23)3-2-4-16(20)24/h2-8,11-12H,9-10H2,1H3
InChIKeyJALOJAVRDZNCIP-UHFFFAOYSA-N
MW419.81 g/mol
LogP5.02
Rot. Bonds7

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 46695283) has the molecular formula C21H16ClF2NO4 and a molecular weight of 419.81 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID46695283
Molecular FormulaC21H16ClF2NO4
Molecular Weight419.81 g/mol
Exact Mass419.07
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(OC(=O)CCc1ncc(-c2c(F)cccc2F)o1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF2NO4/c1-12(21(27)13-5-7-14(22)8-6-13)28-19(26)10-9-18-25-11-17(29-18)20-15(23)3-2-4-16(20)24/h2-8,11-12H,9-10H2,1H3
InChIKeyJALOJAVRDZNCIP-UHFFFAOYSA-N
XLogP5.02
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.81
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 18279977
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 18286036
(2-methoxy-2-oxo-1-phenylethyl) 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 43051300
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496198
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 18278082
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55508959
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 46688995
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 30171895
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46687967
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 24633881
N-(4-acetylphenyl)-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 25399121
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42409075

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 46695283) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate is CC(OC(=O)CCc1ncc(-c2c(F)cccc2F)o1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is JALOJAVRDZNCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4/c1-12(21(27)13-5-7-14(22)8-6-13)28-19(26)10-9-18-25-11-17(29-18)20-15(23)3-2-4-16(20)24/h2-8,11-12H,9-10H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 419.81 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 46695283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).