2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene

C35H41ClF4 — CID 54017696

IUPAC2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
SMILESCCCCCCCc1ccc(C2CCC(CCc3cc(F)c(CCc4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C35H41ClF4/c1-2-3-4-5-6-7-24-10-15-28(16-11-24)29-17-12-25(13-18-29)8-9-26-20-31(37)30(32(38)21-26)19-14-27-22-33(39)35(36)34(40)23-27/h10-11,15-16,20-23,25,29H,2-9,12-14,17-19H2,1H3
InChIKeyKWSVFGDOZHUYPE-UHFFFAOYSA-N
MW573.16 g/mol
LogP11.10
Rot. Bonds13

About 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene

2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene (PubChem CID 54017696) has the molecular formula C35H41ClF4 and a molecular weight of 573.16 g/mol. Its IUPAC name is 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
PubChem CID54017696
Molecular FormulaC35H41ClF4
Molecular Weight573.16 g/mol
Exact Mass572.28
IUPAC Name2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
SMILESCCCCCCCc1ccc(C2CCC(CCc3cc(F)c(CCc4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C35H41ClF4/c1-2-3-4-5-6-7-24-10-15-28(16-11-24)29-17-12-25(13-18-29)8-9-26-20-31(37)30(32(38)21-26)19-14-27-22-33(39)35(36)34(40)23-27/h10-11,15-16,20-23,25,29H,2-9,12-14,17-19H2,1H3
InChIKeyKWSVFGDOZHUYPE-UHFFFAOYSA-N
XLogP11.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.16
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54430523
5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 54435292
2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748672
1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54569734
1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54224272
2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54379850
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
2-[2-(4-chlorophenyl)ethyl]-5-[2-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]ethyl]-1,3-difluorobenzene
CID 54005968
4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene (CID 54017696) is 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene is CCCCCCCc1ccc(C2CCC(CCc3cc(F)c(CCc4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The InChIKey is KWSVFGDOZHUYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClF4/c1-2-3-4-5-6-7-24-10-15-28(16-11-24)29-17-12-25(13-18-29)8-9-26-20-31(37)30(32(38)21-26)19-14-27-22-33(39)35(36)34(40)23-27/h10-11,15-16,20-23,25,29H,2-9,12-14,17-19H2,1H3.
What are the key properties of 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene?
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene has a molecular weight of 573.16 g/mol, XLogP of 11.10, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 54017696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).