3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride

C14H9Cl2F2NO3 — CID 134284467

IUPAC3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
SMILESO=C(Cl)c1c(-c2c(Cl)cccc2OC(F)F)noc1C1CC1
InChIInChI=1S/C14H9Cl2F2NO3/c15-7-2-1-3-8(21-14(17)18)9(7)11-10(13(16)20)12(22-19-11)6-4-5-6/h1-3,6,14H,4-5H2
InChIKeyWXOOMRWBZUWDJK-UHFFFAOYSA-N
MW348.13 g/mol
LogP4.85
Rot. Bonds5

About 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride

3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 134284467) has the molecular formula C14H9Cl2F2NO3 and a molecular weight of 348.13 g/mol. Its IUPAC name is 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
PubChem CID134284467
Molecular FormulaC14H9Cl2F2NO3
Molecular Weight348.13 g/mol
Exact Mass346.99
IUPAC Name3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
SMILESO=C(Cl)c1c(-c2c(Cl)cccc2OC(F)F)noc1C1CC1
InChIInChI=1S/C14H9Cl2F2NO3/c15-7-2-1-3-8(21-14(17)18)9(7)11-10(13(16)20)12(22-19-11)6-4-5-6/h1-3,6,14H,4-5H2
InChIKeyWXOOMRWBZUWDJK-UHFFFAOYSA-N
XLogP4.85
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-azabicyclo[3.2.1]octan-3-yl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 134284773
[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 153437852
[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 166764572
5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 134284360
2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
CID 175951155
[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139577333
1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175512595
4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
CID 138592004
[2-chloro-4-(difluoromethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54224083
3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
CID 164823176
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-ethenyl-1,2-oxazole
CID 138592228

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride (CID 134284467) is 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride is O=C(Cl)c1c(-c2c(Cl)cccc2OC(F)F)noc1C1CC1.
What is the InChIKey of 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is WXOOMRWBZUWDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F2NO3/c15-7-2-1-3-8(21-14(17)18)9(7)11-10(13(16)20)12(22-19-11)6-4-5-6/h1-3,6,14H,4-5H2.
What are the key properties of 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride?
3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 348.13 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 134284467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).