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

C31H33ClF4 — CID 54569734

IUPAC2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
SMILESCc1ccc(CCC2CCC(CCc3cc(F)c(CCc4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C31H33ClF4/c1-20-2-4-21(5-3-20)6-7-22-8-10-23(11-9-22)12-13-24-16-27(33)26(28(34)17-24)15-14-25-18-29(35)31(32)30(36)19-25/h2-5,16-19,22-23H,6-15H2,1H3
InChIKeyZWJWEUOAGQBXID-UHFFFAOYSA-N
MW517.05 g/mol
LogP9.36
Rot. Bonds9

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

2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene (PubChem CID 54569734) has the molecular formula C31H33ClF4 and a molecular weight of 517.05 g/mol. Its IUPAC name is 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
PubChem CID54569734
Molecular FormulaC31H33ClF4
Molecular Weight517.05 g/mol
Exact Mass516.22
IUPAC Name2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
SMILESCc1ccc(CCC2CCC(CCc3cc(F)c(CCc4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C31H33ClF4/c1-20-2-4-21(5-3-20)6-7-22-8-10-23(11-9-22)12-13-24-16-27(33)26(28(34)17-24)15-14-25-18-29(35)31(32)30(36)19-25/h2-5,16-19,22-23H,6-15H2,1H3
InChIKeyZWJWEUOAGQBXID-UHFFFAOYSA-N
XLogP9.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-5-[2-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]ethyl]-1,3-difluorobenzene
CID 54005968
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54017696
2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758596
2-chloro-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758575
2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54430523
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139871039
1,3-bis(2-cyclopropylethyl)-5-methylbenzene
CID 170966116
5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 54435292
2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54363230
2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 54266929

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene (CID 54569734) is 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene is Cc1ccc(CCC2CCC(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-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The InChIKey is ZWJWEUOAGQBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF4/c1-20-2-4-21(5-3-20)6-7-22-8-10-23(11-9-22)12-13-24-16-27(33)26(28(34)17-24)15-14-25-18-29(35)31(32)30(36)19-25/h2-5,16-19,22-23H,6-15H2,1H3.
What are the key properties of 2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene?
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene has a molecular weight of 517.05 g/mol, XLogP of 9.36, 9 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-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 54569734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).