2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene

C34H32F2 — CID 134371219

IUPAC2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
SMILESCCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(CCC)cc4)cc3F)c(F)c2)cc1
InChIInChI=1S/C34H32F2/c1-4-6-8-26-11-13-27(14-12-26)30-18-17-29(33(35)22-30)19-20-32-24(3)21-31(23-34(32)36)28-15-9-25(7-5-2)10-16-28/h9-18,21-23H,4-8H2,1-3H3
InChIKeyVVMVZNIXHCUUAJ-UHFFFAOYSA-N
MW478.63 g/mol
LogP9.30
Rot. Bonds7

About 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene

2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene (PubChem CID 134371219) has the molecular formula C34H32F2 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Name2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
PubChem CID134371219
Molecular FormulaC34H32F2
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
SMILESCCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(CCC)cc4)cc3F)c(F)c2)cc1
InChIInChI=1S/C34H32F2/c1-4-6-8-26-11-13-27(14-12-26)30-18-17-29(33(35)22-30)19-20-32-24(3)21-31(23-34(32)36)28-15-9-25(7-5-2)10-16-28/h9-18,21-23H,4-8H2,1-3H3
InChIKeyVVMVZNIXHCUUAJ-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
CID 134376452
2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
CID 134377988
1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
CID 142320887
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
CID 134376027
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
CID 134377861
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene?
The IUPAC name of 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene (CID 134371219) is 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene.
What is the SMILES notation for 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene?
The canonical SMILES for 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene is CCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(CCC)cc4)cc3F)c(F)c2)cc1.
What is the InChIKey of 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene?
The InChIKey is VVMVZNIXHCUUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2/c1-4-6-8-26-11-13-27(14-12-26)30-18-17-29(33(35)22-30)19-20-32-24(3)21-31(23-34(32)36)28-15-9-25(7-5-2)10-16-28/h9-18,21-23H,4-8H2,1-3H3.
What are the key properties of 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene?
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene has a molecular weight of 478.63 g/mol, XLogP of 9.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene is sourced from PubChem (CID 134371219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).