1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene

C29H21F3O — CID 59872018

IUPAC1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
SMILESC=CCc1ccc(C#Cc2ccc(C#Cc3ccc(CC=C)cc3)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C29H21F3O/c1-3-5-22-7-11-24(12-8-22)15-16-26-18-20-27(28(21-26)33-29(30,31)32)19-17-25-13-9-23(6-4-2)10-14-25/h3-4,7-14,18,20-21H,1-2,5-6H2
InChIKeyOTJAISYSZDRTDW-UHFFFAOYSA-N
MW442.48 g/mol
LogP6.84
Rot. Bonds5

About 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene

1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene (PubChem CID 59872018) has the molecular formula C29H21F3O and a molecular weight of 442.48 g/mol. Its IUPAC name is 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
PubChem CID59872018
Molecular FormulaC29H21F3O
Molecular Weight442.48 g/mol
Exact Mass442.15
IUPAC Name1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
SMILESC=CCc1ccc(C#Cc2ccc(C#Cc3ccc(CC=C)cc3)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C29H21F3O/c1-3-5-22-7-11-24(12-8-22)15-16-26-18-20-27(28(21-26)33-29(30,31)32)19-17-25-13-9-23(6-4-2)10-14-25/h3-4,7-14,18,20-21H,1-2,5-6H2
InChIKeyOTJAISYSZDRTDW-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene (CID 59872018) is 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene is C=CCc1ccc(C#Cc2ccc(C#Cc3ccc(CC=C)cc3)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene?
The InChIKey is OTJAISYSZDRTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3O/c1-3-5-22-7-11-24(12-8-22)15-16-26-18-20-27(28(21-26)33-29(30,31)32)19-17-25-13-9-23(6-4-2)10-14-25/h3-4,7-14,18,20-21H,1-2,5-6H2.
What are the key properties of 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene?
1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene has a molecular weight of 442.48 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 59872018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).