3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid

C19H14F4O3 — CID 121271407

IUPAC3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCF)c1
InChIInChI=1S/C19H14F4O3/c20-9-1-2-14-10-15(18(25)26)6-4-12(14)3-5-13-7-8-16(24)11-17(13)19(21,22)23/h4,6-8,10-11,24H,1-2,9H2,(H,25,26)
InChIKeyXZJSCSQAWRNQBA-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.41
Rot. Bonds4

About 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid

3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid (PubChem CID 121271407) has the molecular formula C19H14F4O3 and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
PubChem CID121271407
Molecular FormulaC19H14F4O3
Molecular Weight366.31 g/mol
Exact Mass366.09
IUPAC Name3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCF)c1
InChIInChI=1S/C19H14F4O3/c20-9-1-2-14-10-15(18(25)26)6-4-12(14)3-5-13-7-8-16(24)11-17(13)19(21,22)23/h4,6-8,10-11,24H,1-2,9H2,(H,25,26)
InChIKeyXZJSCSQAWRNQBA-UHFFFAOYSA-N
XLogP4.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.41
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

ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
CID 121271296
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507
pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
CID 145059458
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile
CID 145059605
2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271467
4-[2-(2-chloro-4-hydroxyphenyl)ethynyl]-3-[3-(1,2,4-triazol-1-yl)propyl]benzoic acid
CID 121271425
N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide
CID 121277467
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid
CID 121271168
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile
CID 121271231
3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile
CID 162575467
3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 84697357

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid (CID 121271407) is 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCF)c1.
What is the InChIKey of 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The InChIKey is XZJSCSQAWRNQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O3/c20-9-1-2-14-10-15(18(25)26)6-4-12(14)3-5-13-7-8-16(24)11-17(13)19(21,22)23/h4,6-8,10-11,24H,1-2,9H2,(H,25,26).
What are the key properties of 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid has a molecular weight of 366.31 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 121271407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).