1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C11H11F3O5 — CID 151618687

IUPAC1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC(=O)C1=CC(C(F)(F)F)=CC(OC)(C(=O)O)C1
InChIInChI=1S/C11H11F3O5/c1-18-8(15)6-3-7(11(12,13)14)5-10(4-6,19-2)9(16)17/h3,5H,4H2,1-2H3,(H,16,17)
InChIKeyQOAWQUZVSLSYIO-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.45
Rot. Bonds3

About 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151618687) has the molecular formula C11H11F3O5 and a molecular weight of 280.20 g/mol. Its IUPAC name is 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151618687
Molecular FormulaC11H11F3O5
Molecular Weight280.20 g/mol
Exact Mass280.06
IUPAC Name1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC(=O)C1=CC(C(F)(F)F)=CC(OC)(C(=O)O)C1
InChIInChI=1S/C11H11F3O5/c1-18-8(15)6-3-7(11(12,13)14)5-10(4-6,19-2)9(16)17/h3,5H,4H2,1-2H3,(H,16,17)
InChIKeyQOAWQUZVSLSYIO-UHFFFAOYSA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Bis-carboxyphenoxypropane
CID 68570691
Dimethyl 3-hydroxyisophthalate
CID 129652430
2-(5-Fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxy-2-oxoacetic acid
CID 157190282
diethyl 2,2-difluoro-4-methylpentanedioate;diethyl 2-hydroxy-2-methyl-4-methylidenepentanedioate;dimethyl (E)-4-oxopent-2-enedioate
CID 157521240
methyl 3,4-O-dimethylgallate
CID 133084019
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18520866
3-Methoxyisophthalic acid dimethyl ester
CID 20531473
1-Methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 66811395
3-Hydroxy-isophthalic Acid Di-tert-butyl Ester
CID 68442211
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride
CID 69465936
Dimethyl 3-methoxyisophthalic acid
CID 86736056
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride
CID 121267066

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 151618687) is 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is COC(=O)C1=CC(C(F)(F)F)=CC(OC)(C(=O)O)C1.
What is the InChIKey of 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QOAWQUZVSLSYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5/c1-18-8(15)6-3-7(11(12,13)14)5-10(4-6,19-2)9(16)17/h3,5H,4H2,1-2H3,(H,16,17).
What are the key properties of 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 280.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methoxycarbonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151618687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).