2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid

C16H13F3O4 — CID 53228634

IUPAC2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2OC)cc1C(F)(F)F
InChIInChI=1S/C16H13F3O4/c1-22-13-7-6-9(8-12(13)16(17,18)19)10-4-3-5-11(15(20)21)14(10)23-2/h3-8H,1-2H3,(H,20,21)
InChIKeyATWLREIUGCQUGZ-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.09
Rot. Bonds4

About 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid

2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 53228634) has the molecular formula C16H13F3O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID53228634
Molecular FormulaC16H13F3O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2OC)cc1C(F)(F)F
InChIInChI=1S/C16H13F3O4/c1-22-13-7-6-9(8-12(13)16(17,18)19)10-4-3-5-11(15(20)21)14(10)23-2/h3-8H,1-2H3,(H,20,21)
InChIKeyATWLREIUGCQUGZ-UHFFFAOYSA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid (CID 53228634) is 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid is COc1ccc(-c2cccc(C(=O)O)c2OC)cc1C(F)(F)F.
What is the InChIKey of 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is ATWLREIUGCQUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4/c1-22-13-7-6-9(8-12(13)16(17,18)19)10-4-3-5-11(15(20)21)14(10)23-2/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid?
2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 326.27 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 53228634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).