3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

C15H16ClF3O4 — CID 175556526

IUPAC3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCOc1c(Cl)cccc1C1C(C(=O)O)OC(C)(C(F)(F)F)C1C
InChIInChI=1S/C15H16ClF3O4/c1-7-10(8-5-4-6-9(16)11(8)22-3)12(13(20)21)23-14(7,2)15(17,18)19/h4-7,10,12H,1-3H3,(H,20,21)
InChIKeyASFKTGLVBCWAER-UHFFFAOYSA-N
MW352.74 g/mol
LogP3.87
Rot. Bonds3

About 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (PubChem CID 175556526) has the molecular formula C15H16ClF3O4 and a molecular weight of 352.74 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
PubChem CID175556526
Molecular FormulaC15H16ClF3O4
Molecular Weight352.74 g/mol
Exact Mass352.07
IUPAC Name3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCOc1c(Cl)cccc1C1C(C(=O)O)OC(C)(C(F)(F)F)C1C
InChIInChI=1S/C15H16ClF3O4/c1-7-10(8-5-4-6-9(16)11(8)22-3)12(13(20)21)23-14(7,2)15(17,18)19/h4-7,10,12H,1-3H3,(H,20,21)
InChIKeyASFKTGLVBCWAER-UHFFFAOYSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The IUPAC name of 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (CID 175556526) is 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The canonical SMILES for 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is COc1c(Cl)cccc1C1C(C(=O)O)OC(C)(C(F)(F)F)C1C.
What is the InChIKey of 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The InChIKey is ASFKTGLVBCWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3O4/c1-7-10(8-5-4-6-9(16)11(8)22-3)12(13(20)21)23-14(7,2)15(17,18)19/h4-7,10,12H,1-3H3,(H,20,21).
What are the key properties of 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid has a molecular weight of 352.74 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 175556526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).