(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate

C13H10ClF2NO3 — CID 2433498

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate
SMILESCc1noc(C)c1COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H10ClF2NO3/c1-6-9(7(2)20-17-6)5-19-13(18)8-3-11(15)12(16)4-10(8)14/h3-4H,5H2,1-2H3
InChIKeyUAOAJLLDYDQIMU-UHFFFAOYSA-N
MW301.68 g/mol
LogP3.58
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate (PubChem CID 2433498) has the molecular formula C13H10ClF2NO3 and a molecular weight of 301.68 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate
PubChem CID2433498
Molecular FormulaC13H10ClF2NO3
Molecular Weight301.68 g/mol
Exact Mass301.03
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate
SMILESCc1noc(C)c1COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H10ClF2NO3/c1-6-9(7(2)20-17-6)5-19-13(18)8-3-11(15)12(16)4-10(8)14/h3-4H,5H2,1-2H3
InChIKeyUAOAJLLDYDQIMU-UHFFFAOYSA-N
XLogP3.58
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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
5-(4-Chloro-phenyl)-3-methyl-isoxazole-4-carboxylic acid methyl ester
CID 2744000
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
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2423692
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 2433695
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2409896
2-Oxo-2-phenylethyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate
CID 2804466
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433559
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 2433558
[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl]methyl 4-chlorobenzoate
CID 2726307

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate (CID 2433498) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate is Cc1noc(C)c1COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate?
The InChIKey is UAOAJLLDYDQIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO3/c1-6-9(7(2)20-17-6)5-19-13(18)8-3-11(15)12(16)4-10(8)14/h3-4H,5H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate has a molecular weight of 301.68 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2433498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).