4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile

C22H18F3NO2 — CID 145059605

IUPAC4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile
SMILESCC(C)C(=O)CCc1cc(C#N)ccc1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C22H18F3NO2/c1-14(2)21(28)10-8-18-11-15(13-26)3-4-16(18)5-6-17-7-9-19(27)12-20(17)22(23,24)25/h3-4,7,9,11-12,14,27H,8,10H2,1-2H3
InChIKeyPVANDFWDGDPEKX-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.84
Rot. Bonds4

About 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile

4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile (PubChem CID 145059605) has the molecular formula C22H18F3NO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile
PubChem CID145059605
Molecular FormulaC22H18F3NO2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile
SMILESCC(C)C(=O)CCc1cc(C#N)ccc1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C22H18F3NO2/c1-14(2)21(28)10-8-18-11-15(13-26)3-4-16(18)5-6-17-7-9-19(27)12-20(17)22(23,24)25/h3-4,7,9,11-12,14,27H,8,10H2,1-2H3
InChIKeyPVANDFWDGDPEKX-UHFFFAOYSA-N
XLogP4.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile
CID 121271231
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile
CID 145059634
3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile
CID 162575467
3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271407
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507
N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide
CID 121277467
3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 84697357
2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271467
ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 145059321
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
CID 121271296

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile?
The IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile (CID 145059605) is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile?
The canonical SMILES for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile is CC(C)C(=O)CCc1cc(C#N)ccc1C#Cc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile?
The InChIKey is PVANDFWDGDPEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2/c1-14(2)21(28)10-8-18-11-15(13-26)3-4-16(18)5-6-17-7-9-19(27)12-20(17)22(23,24)25/h3-4,7,9,11-12,14,27H,8,10H2,1-2H3.
What are the key properties of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile?
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile has a molecular weight of 385.39 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile is sourced from PubChem (CID 145059605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).