2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene

C29H24F4 — CID 139757169

IUPAC2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3c(F)cc(CCC)cc3F)cc2F)cc1F
InChIInChI=1S/C29H24F4/c1-3-5-7-23-12-8-20(16-26(23)30)9-13-24-14-10-21(17-27(24)31)11-15-25-28(32)18-22(6-4-2)19-29(25)33/h8,10,12,14,16-19H,3-7H2,1-2H3
InChIKeyCBPPMTMPFYKDPP-UHFFFAOYSA-N
MW448.50 g/mol
LogP7.34
Rot. Bonds5

About 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene

2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene (PubChem CID 139757169) has the molecular formula C29H24F4 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
PubChem CID139757169
Molecular FormulaC29H24F4
Molecular Weight448.50 g/mol
Exact Mass448.18
IUPAC Name2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3c(F)cc(CCC)cc3F)cc2F)cc1F
InChIInChI=1S/C29H24F4/c1-3-5-7-23-12-8-20(16-26(23)30)9-13-24-14-10-21(17-27(24)31)11-15-25-28(32)18-22(6-4-2)19-29(25)33/h8,10,12,14,16-19H,3-7H2,1-2H3
InChIKeyCBPPMTMPFYKDPP-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene 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

1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757252
2-fluoro-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294
2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 22112482
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
CID 139757194
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The IUPAC name of 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene (CID 139757169) is 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene.
What is the SMILES notation for 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The canonical SMILES for 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene is CCCCc1ccc(C#Cc2ccc(C#Cc3c(F)cc(CCC)cc3F)cc2F)cc1F.
What is the InChIKey of 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The InChIKey is CBPPMTMPFYKDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4/c1-3-5-7-23-12-8-20(16-26(23)30)9-13-24-14-10-21(17-27(24)31)11-15-25-28(32)18-22(6-4-2)19-29(25)33/h8,10,12,14,16-19H,3-7H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene has a molecular weight of 448.50 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene is sourced from PubChem (CID 139757169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).