4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid

C17H11F3O3 — CID 145059507

IUPAC4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
SMILESCc1cc(C#Cc2ccc(O)cc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C17H11F3O3/c1-10-8-11(3-7-14(10)16(22)23)2-4-12-5-6-13(21)9-15(12)17(18,19)20/h3,5-9,21H,1H3,(H,22,23)
InChIKeyVBGQEQCYFKOLAZ-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.82
Rot. Bonds1

About 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid

4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid (PubChem CID 145059507) has the molecular formula C17H11F3O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
PubChem CID145059507
Molecular FormulaC17H11F3O3
Molecular Weight320.27 g/mol
Exact Mass320.07
IUPAC Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
SMILESCc1cc(C#Cc2ccc(O)cc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C17H11F3O3/c1-10-8-11(3-7-14(10)16(22)23)2-4-12-5-6-13(21)9-15(12)17(18,19)20/h3,5-9,21H,1H3,(H,22,23)
InChIKeyVBGQEQCYFKOLAZ-UHFFFAOYSA-N
XLogP3.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271467
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
CID 145059458
3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271407
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile
CID 145059634
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile
CID 145059605
4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
2-ethyl-4-hydroxybenzoic acid;4-hydroxy-2-methylbenzoic acid
CID 70039080
4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid
CID 121271168
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid (CID 145059507) is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid is Cc1cc(C#Cc2ccc(O)cc2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid?
The InChIKey is VBGQEQCYFKOLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3/c1-10-8-11(3-7-14(10)16(22)23)2-4-12-5-6-13(21)9-15(12)17(18,19)20/h3,5-9,21H,1H3,(H,22,23).
What are the key properties of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid?
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid has a molecular weight of 320.27 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid is sourced from PubChem (CID 145059507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).