2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene

C28H22F4O — CID 139757161

IUPAC2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
SMILESCCCOc1ccc(C#Cc2c(F)cc(C#Cc3c(F)cc(CCC)cc3F)cc2F)cc1
InChIInChI=1S/C28H22F4O/c1-3-5-20-15-25(29)24(26(30)16-20)13-9-21-17-27(31)23(28(32)18-21)12-8-19-6-10-22(11-7-19)33-14-4-2/h6-7,10-11,15-18H,3-5,14H2,1-2H3
InChIKeyXQAZQKLRDXPWQG-UHFFFAOYSA-N
MW450.48 g/mol
LogP6.78
Rot. Bonds5

About 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene

2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene (PubChem CID 139757161) has the molecular formula C28H22F4O and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
PubChem CID139757161
Molecular FormulaC28H22F4O
Molecular Weight450.48 g/mol
Exact Mass450.16
IUPAC Name2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
SMILESCCCOc1ccc(C#Cc2c(F)cc(C#Cc3c(F)cc(CCC)cc3F)cc2F)cc1
InChIInChI=1S/C28H22F4O/c1-3-5-20-15-25(29)24(26(30)16-20)13-9-21-17-27(31)23(28(32)18-21)12-8-19-6-10-22(11-7-19)33-14-4-2/h6-7,10-11,15-18H,3-5,14H2,1-2H3
InChIKeyXQAZQKLRDXPWQG-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]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

2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 139757238
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757252
2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
CID 67685723
1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
CID 102017762
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
CID 101359608
2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl-trimethylsilane
CID 141294986
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The IUPAC name of 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene (CID 139757161) is 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene is CCCOc1ccc(C#Cc2c(F)cc(C#Cc3c(F)cc(CCC)cc3F)cc2F)cc1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The InChIKey is XQAZQKLRDXPWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4O/c1-3-5-20-15-25(29)24(26(30)16-20)13-9-21-17-27(31)23(28(32)18-21)12-8-19-6-10-22(11-7-19)33-14-4-2/h6-7,10-11,15-18H,3-5,14H2,1-2H3.
What are the key properties of 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene has a molecular weight of 450.48 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene is sourced from PubChem (CID 139757161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).