1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene

C35H44F2O — CID 121459298

IUPAC1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC4CCC(CC)CC4)cc3)cc2)c(F)c1F
InChIInChI=1S/C35H44F2O/c1-3-5-6-10-31-21-24-33(35(37)34(31)36)30-17-15-28(16-18-30)29-19-22-32(23-20-29)38-25-8-7-9-27-13-11-26(4-2)12-14-27/h15-24,26-27H,3-14,25H2,1-2H3
InChIKeyBZZSZDHQLGOYFA-UHFFFAOYSA-N
MW518.73 g/mol
LogP10.80
Rot. Bonds13

About 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene

1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene (PubChem CID 121459298) has the molecular formula C35H44F2O and a molecular weight of 518.73 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
PubChem CID121459298
Molecular FormulaC35H44F2O
Molecular Weight518.73 g/mol
Exact Mass518.34
IUPAC Name1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC4CCC(CC)CC4)cc3)cc2)c(F)c1F
InChIInChI=1S/C35H44F2O/c1-3-5-6-10-31-21-24-33(35(37)34(31)36)30-17-15-28(16-18-30)29-19-22-32(23-20-29)38-25-8-7-9-27-13-11-26(4-2)12-14-27/h15-24,26-27H,3-14,25H2,1-2H3
InChIKeyBZZSZDHQLGOYFA-UHFFFAOYSA-N
XLogP10.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene 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-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-[4-(5-cyclohexylpentoxy)phenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 121459288
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene
CID 121460141
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The IUPAC name of 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene (CID 121459298) is 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene.
What is the SMILES notation for 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The canonical SMILES for 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene is CCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC4CCC(CC)CC4)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The InChIKey is BZZSZDHQLGOYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2O/c1-3-5-6-10-31-21-24-33(35(37)34(31)36)30-17-15-28(16-18-30)29-19-22-32(23-20-29)38-25-8-7-9-27-13-11-26(4-2)12-14-27/h15-24,26-27H,3-14,25H2,1-2H3.
What are the key properties of 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene has a molecular weight of 518.73 g/mol, XLogP of 10.80, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene is sourced from PubChem (CID 121459298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).