1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene

C25H17F3O — CID 121348435

IUPAC1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene
SMILESCOC(C#Cc1ccc(C(F)(F)F)cc1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C25H17F3O/c1-29-24(18-14-20-12-16-22(17-13-20)25(26,27)28)23-10-6-5-9-21(23)15-11-19-7-3-2-4-8-19/h2-10,12-13,16-17,24H,1H3
InChIKeyAPFLGRQWMCXPCA-UHFFFAOYSA-N
MW390.40 g/mol
LogP5.84
Rot. Bonds2

About 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene

1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene (PubChem CID 121348435) has the molecular formula C25H17F3O and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene
PubChem CID121348435
Molecular FormulaC25H17F3O
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene
SMILESCOC(C#Cc1ccc(C(F)(F)F)cc1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C25H17F3O/c1-29-24(18-14-20-12-16-22(17-13-20)25(26,27)28)23-10-6-5-9-21(23)15-11-19-7-3-2-4-8-19/h2-10,12-13,16-17,24H,1H3
InChIKeyAPFLGRQWMCXPCA-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene
CID 121348422
1-(1-methoxybut-2-ynyl)-2-(2-phenylethynyl)benzene
CID 121358913
2-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]naphthalene
CID 121355072
1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene
CID 121355071
1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
CID 162539487
1-(1-methoxy-3-phenylprop-2-ynyl)naphthalene
CID 134960735
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
CID 143067746
1,4-bis[2-(2-propan-2-ylphenyl)ethynyl]benzene
CID 135021566
(Z)-N-[(1R)-1,3-diphenylprop-2-ynoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 134836998
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate
CID 102467528

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene (CID 121348435) is 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene is COC(C#Cc1ccc(C(F)(F)F)cc1)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The InChIKey is APFLGRQWMCXPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O/c1-29-24(18-14-20-12-16-22(17-13-20)25(26,27)28)23-10-6-5-9-21(23)15-11-19-7-3-2-4-8-19/h2-10,12-13,16-17,24H,1H3.
What are the key properties of 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene?
1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene has a molecular weight of 390.40 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 121348435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).