ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate

C25H14F5NO3 — CID 145059321

IUPACethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2cc(F)c(C#N)c(F)c2)c1
InChIInChI=1S/C25H14F5NO3/c1-2-34-24(33)16-6-4-14(3-5-15-7-8-18(32)12-21(15)25(28,29)30)19(9-16)17-10-22(26)20(13-31)23(27)11-17/h4,6-12,32H,2H2,1H3
InChIKeyCHUXETCVYLOAFO-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.80
Rot. Bonds3

About ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate

ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate (PubChem CID 145059321) has the molecular formula C25H14F5NO3 and a molecular weight of 471.38 g/mol. Its IUPAC name is ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
PubChem CID145059321
Molecular FormulaC25H14F5NO3
Molecular Weight471.38 g/mol
Exact Mass471.09
IUPAC Nameethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2cc(F)c(C#N)c(F)c2)c1
InChIInChI=1S/C25H14F5NO3/c1-2-34-24(33)16-6-4-14(3-5-15-7-8-18(32)12-21(15)25(28,29)30)19(9-16)17-10-22(26)20(13-31)23(27)11-17/h4,6-12,32H,2H2,1H3
InChIKeyCHUXETCVYLOAFO-UHFFFAOYSA-N
XLogP5.80
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate with MolForge

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Related Compounds

pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
CID 145059458
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]-3-(4-methylphenyl)benzonitrile
CID 145059634
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate
CID 162575478
hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 121271418
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The IUPAC name of ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate (CID 145059321) is ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The canonical SMILES for ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2cc(F)c(C#N)c(F)c2)c1.
What is the InChIKey of ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The InChIKey is CHUXETCVYLOAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F5NO3/c1-2-34-24(33)16-6-4-14(3-5-15-7-8-18(32)12-21(15)25(28,29)30)19(9-16)17-10-22(26)20(13-31)23(27)11-17/h4,6-12,32H,2H2,1H3.
What are the key properties of ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate has a molecular weight of 471.38 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 145059321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).