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

C17H11F3O3 — CID 169162715

IUPAC3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid
SMILESCOc1cc(C#CC(=O)O)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11F3O3/c1-23-15-10-11(7-9-16(21)22)6-8-13(15)12-4-2-3-5-14(12)17(18,19)20/h2-6,8,10H,1H3,(H,21,22)
InChIKeyAJOBHOAMZVRMIQ-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.82
Rot. Bonds2

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

3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid (PubChem CID 169162715) has the molecular formula C17H11F3O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid
PubChem CID169162715
Molecular FormulaC17H11F3O3
Molecular Weight320.27 g/mol
Exact Mass320.07
IUPAC Name3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid
SMILESCOc1cc(C#CC(=O)O)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11F3O3/c1-23-15-10-11(7-9-16(21)22)6-8-13(15)12-4-2-3-5-14(12)17(18,19)20/h2-6,8,10H,1H3,(H,21,22)
InChIKeyAJOBHOAMZVRMIQ-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic 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

3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid
CID 81284235
2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
CID 134111155
3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
4-ethynyl-2-methoxy-1-phenylbenzene
CID 12788025
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
[2-(4-chloro-2-methoxyphenyl)phenyl]-diphenylmethanol
CID 168802937
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134617336
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
4-methoxy-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyridine
CID 134628438

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid (CID 169162715) is 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid is COc1cc(C#CC(=O)O)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid?
The InChIKey is AJOBHOAMZVRMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3/c1-23-15-10-11(7-9-16(21)22)6-8-13(15)12-4-2-3-5-14(12)17(18,19)20/h2-6,8,10H,1H3,(H,21,22).
What are the key properties of 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid?
3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid has a molecular weight of 320.27 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 169162715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).