(3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C17H10ClF2NO3 — CID 772737

IUPAC(3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C17H10ClF2NO3/c1-9-15(16(21-24-9)13-4-2-3-5-14(13)18)17(22)23-12-7-10(19)6-11(20)8-12/h2-8H,1H3
InChIKeyDWSIHZJVANZQQZ-UHFFFAOYSA-N
MW349.72 g/mol
LogP4.80
Rot. Bonds3

About (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 772737) has the molecular formula C17H10ClF2NO3 and a molecular weight of 349.72 g/mol. Its IUPAC name is (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID772737
Molecular FormulaC17H10ClF2NO3
Molecular Weight349.72 g/mol
Exact Mass349.03
IUPAC Name(3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C17H10ClF2NO3/c1-9-15(16(21-24-9)13-4-2-3-5-14(13)18)17(22)23-12-7-10(19)6-11(20)8-12/h2-8H,1H3
InChIKeyDWSIHZJVANZQQZ-UHFFFAOYSA-N
XLogP4.80
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate
CID 619436
2-Oxo-2-phenylethyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate
CID 1016479
[3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl](phenyl)methanone
CID 2805172
(4-Butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5051524
2-(2-Nitro-4-(trifluoromethyl)phenoxy)ethyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate
CID 339720
3-[4-[[3-Chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127045657
4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile
CID 150979017
Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate
CID 155525365
Ethyl 3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxylate
CID 90426
3-(2-Chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid methyl ester
CID 2775337
Phenyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 729253
3-(2-{2-Chloro-4-[5-ethyl-3-(2-fluoro-6-trifluoromethyl-phenyl)-isoxazol-4-ylmethoxy]-phenyl}-vinyl)-benzoic acid
CID 10840310

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 772737) is (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is DWSIHZJVANZQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2NO3/c1-9-15(16(21-24-9)13-4-2-3-5-14(13)18)17(22)23-12-7-10(19)6-11(20)8-12/h2-8H,1H3.
What are the key properties of (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 349.72 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 772737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).