3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid

C14H13F3O4 — CID 170681865

IUPAC3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid
SMILESCC1(Oc2cc(C(=O)O)ccc2OC(F)(F)F)C=CCC1
InChIInChI=1S/C14H13F3O4/c1-13(6-2-3-7-13)20-11-8-9(12(18)19)4-5-10(11)21-14(15,16)17/h2,4-6,8H,3,7H2,1H3,(H,18,19)
InChIKeyOPHKATLUQOYHNP-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.77
Rot. Bonds4

About 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid

3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid (PubChem CID 170681865) has the molecular formula C14H13F3O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid
PubChem CID170681865
Molecular FormulaC14H13F3O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid
SMILESCC1(Oc2cc(C(=O)O)ccc2OC(F)(F)F)C=CCC1
InChIInChI=1S/C14H13F3O4/c1-13(6-2-3-7-13)20-11-8-9(12(18)19)4-5-10(11)21-14(15,16)17/h2,4-6,8H,3,7H2,1H3,(H,18,19)
InChIKeyOPHKATLUQOYHNP-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
3-fluoro-4-(1-methylcyclopentyl)oxybenzoic acid
CID 117096689
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
CID 170681913
3-methoxy-4-(1-methylcyclohexyl)oxybenzoic acid
CID 117045757
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
CID 177112194
3-amino-N-(1-methylcyclopentyl)-4-(trifluoromethoxy)benzamide
CID 116628775
2-ethyl-3-(trifluoromethoxy)quinoline-6-carboxylic acid
CID 155306258
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
CID 170686528
3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid
CID 118392441

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid (CID 170681865) is 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid is CC1(Oc2cc(C(=O)O)ccc2OC(F)(F)F)C=CCC1.
What is the InChIKey of 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid?
The InChIKey is OPHKATLUQOYHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4/c1-13(6-2-3-7-13)20-11-8-9(12(18)19)4-5-10(11)21-14(15,16)17/h2,4-6,8H,3,7H2,1H3,(H,18,19).
What are the key properties of 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid?
3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid has a molecular weight of 302.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 170681865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).