3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid

C16H13F3O5 — CID 170440976

IUPAC3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O5/c1-22-12-7-9(15(20)21)8-13(23-2)14(12)24-11-5-3-10(4-6-11)16(17,18)19/h3-8H,1-2H3,(H,20,21)
InChIKeyMMDUWAUJBCKAMQ-UHFFFAOYSA-N
MW342.27 g/mol
LogP4.21
Rot. Bonds5

About 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid

3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 170440976) has the molecular formula C16H13F3O5 and a molecular weight of 342.27 g/mol. Its IUPAC name is 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID170440976
Molecular FormulaC16H13F3O5
Molecular Weight342.27 g/mol
Exact Mass342.07
IUPAC Name3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O5/c1-22-12-7-9(15(20)21)8-13(23-2)14(12)24-11-5-3-10(4-6-11)16(17,18)19/h3-8H,1-2H3,(H,20,21)
InChIKeyMMDUWAUJBCKAMQ-UHFFFAOYSA-N
XLogP4.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenoxy)-3,5-dimethoxybenzoic acid
CID 170440928
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde
CID 170440980
3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 23122384
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
3,4-dimethoxy-5-(4-propylphenoxy)benzoic acid
CID 142698609
1-methoxy-2-[4-(trifluoromethyl)phenoxy]benzene
CID 76546119
1-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 166074039
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
CID 142698612
5-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carboxylic acid
CID 117231567
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid (CID 170440976) is 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid is COc1cc(C(=O)O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is MMDUWAUJBCKAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5/c1-22-12-7-9(15(20)21)8-13(23-2)14(12)24-11-5-3-10(4-6-11)16(17,18)19/h3-8H,1-2H3,(H,20,21).
What are the key properties of 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid?
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 342.27 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 170440976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).