1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene

C36H33F3O — CID 159352691

IUPAC1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene
SMILESCCC#Cc1ccc(-c2ccccc2C)cc1.Cc1ccccc1-c1ccc(C#CC(C)(C)OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3O.C17H16/c1-14-6-4-5-7-17(14)16-10-8-15(9-11-16)12-13-18(2,3)23-19(20,21)22;1-3-4-8-15-10-12-16(13-11-15)17-9-6-5-7-14(17)2/h4-11H,1-3H3;5-7,9-13H,3H2,1-2H3
InChIKeyLHNKURALPRLHTR-UHFFFAOYSA-N
MW538.65 g/mol
LogP9.75
Rot. Bonds3

About 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene

1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene (PubChem CID 159352691) has the molecular formula C36H33F3O and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene.

Molecular Properties

Compound Name1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene
PubChem CID159352691
Molecular FormulaC36H33F3O
Molecular Weight538.65 g/mol
Exact Mass538.25
IUPAC Name1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene
SMILESCCC#Cc1ccc(-c2ccccc2C)cc1.Cc1ccccc1-c1ccc(C#CC(C)(C)OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3O.C17H16/c1-14-6-4-5-7-17(14)16-10-8-15(9-11-16)12-13-18(2,3)23-19(20,21)22;1-3-4-8-15-10-12-16(13-11-15)17-9-6-5-7-14(17)2/h4-11H,1-3H3;5-7,9-13H,3H2,1-2H3
InChIKeyLHNKURALPRLHTR-UHFFFAOYSA-N
XLogP9.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene?
The IUPAC name of 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene (CID 159352691) is 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene.
What is the SMILES notation for 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene?
The canonical SMILES for 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene is CCC#Cc1ccc(-c2ccccc2C)cc1.Cc1ccccc1-c1ccc(C#CC(C)(C)OC(F)(F)F)cc1.
What is the InChIKey of 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene?
The InChIKey is LHNKURALPRLHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O.C17H16/c1-14-6-4-5-7-17(14)16-10-8-15(9-11-16)12-13-18(2,3)23-19(20,21)22;1-3-4-8-15-10-12-16(13-11-15)17-9-6-5-7-14(17)2/h4-11H,1-3H3;5-7,9-13H,3H2,1-2H3.
What are the key properties of 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene?
1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene has a molecular weight of 538.65 g/mol, XLogP of 9.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene is sourced from PubChem (CID 159352691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).