2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene

C26H23F3 — CID 169204488

IUPAC2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
SMILESC=C=C(Cc1ccc(CCc2cccc(C(F)(F)F)c2)c(C)c1)c1ccccc1
InChIInChI=1S/C26H23F3/c1-3-22(24-9-5-4-6-10-24)17-21-13-15-23(19(2)16-21)14-12-20-8-7-11-25(18-20)26(27,28)29/h4-11,13,15-16,18H,1,12,14,17H2,2H3
InChIKeyYFJOVSLFZRJBIV-UHFFFAOYSA-N
MW392.46 g/mol
LogP7.21
Rot. Bonds6

About 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene

2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene (PubChem CID 169204488) has the molecular formula C26H23F3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
PubChem CID169204488
Molecular FormulaC26H23F3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
SMILESC=C=C(Cc1ccc(CCc2cccc(C(F)(F)F)c2)c(C)c1)c1ccccc1
InChIInChI=1S/C26H23F3/c1-3-22(24-9-5-4-6-10-24)17-21-13-15-23(19(2)16-21)14-12-20-8-7-11-25(18-20)26(27,28)29/h4-11,13,15-16,18H,1,12,14,17H2,2H3
InChIKeyYFJOVSLFZRJBIV-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene?
The IUPAC name of 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene (CID 169204488) is 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene.
What is the SMILES notation for 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene?
The canonical SMILES for 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene is C=C=C(Cc1ccc(CCc2cccc(C(F)(F)F)c2)c(C)c1)c1ccccc1.
What is the InChIKey of 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene?
The InChIKey is YFJOVSLFZRJBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3/c1-3-22(24-9-5-4-6-10-24)17-21-13-15-23(19(2)16-21)14-12-20-8-7-11-25(18-20)26(27,28)29/h4-11,13,15-16,18H,1,12,14,17H2,2H3.
What are the key properties of 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene?
2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene has a molecular weight of 392.46 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylbuta-2,3-dienyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene is sourced from PubChem (CID 169204488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).