5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene

C34H32F2O — CID 134371249

IUPAC5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESCCCCc1ccc(-c2ccc(-c3cc(C)c(C#Cc4ccc(OCCC)cc4)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C34H32F2O/c1-4-6-7-26-11-19-32(33(35)22-26)28-14-12-27(13-15-28)29-21-24(3)31(34(36)23-29)18-10-25-8-16-30(17-9-25)37-20-5-2/h8-9,11-17,19,21-23H,4-7,20H2,1-3H3
InChIKeyYOGJBNRZRQQILI-UHFFFAOYSA-N
MW494.63 g/mol
LogP9.14
Rot. Bonds8

About 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene

5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene (PubChem CID 134371249) has the molecular formula C34H32F2O and a molecular weight of 494.63 g/mol. Its IUPAC name is 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
PubChem CID134371249
Molecular FormulaC34H32F2O
Molecular Weight494.63 g/mol
Exact Mass494.24
IUPAC Name5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESCCCCc1ccc(-c2ccc(-c3cc(C)c(C#Cc4ccc(OCCC)cc4)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C34H32F2O/c1-4-6-7-26-11-19-32(33(35)22-26)28-14-12-27(13-15-28)29-21-24(3)31(34(36)23-29)18-10-25-8-16-30(17-9-25)37-20-5-2/h8-9,11-17,19,21-23H,4-7,20H2,1-3H3
InChIKeyYOGJBNRZRQQILI-UHFFFAOYSA-N
XLogP9.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
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-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
CID 134376480
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene
CID 134375901
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
CID 134377988
5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
CID 134376027
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134371361

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene?
The IUPAC name of 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene (CID 134371249) is 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene?
The canonical SMILES for 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene is CCCCc1ccc(-c2ccc(-c3cc(C)c(C#Cc4ccc(OCCC)cc4)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene?
The InChIKey is YOGJBNRZRQQILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2O/c1-4-6-7-26-11-19-32(33(35)22-26)28-14-12-27(13-15-28)29-21-24(3)31(34(36)23-29)18-10-25-8-16-30(17-9-25)37-20-5-2/h8-9,11-17,19,21-23H,4-7,20H2,1-3H3.
What are the key properties of 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene?
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene has a molecular weight of 494.63 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 134371249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).