2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene

C31H35ClF2 — CID 54054903

IUPAC2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCCCCCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)CC2)cc1
InChIInChI=1S/C31H35ClF2/c1-2-3-4-5-22-8-14-25(15-9-22)26-16-10-23(11-17-26)6-7-24-12-18-27(19-13-24)28-20-29(33)31(32)30(34)21-28/h8-9,12-15,18-21,23,26H,2-7,10-11,16-17H2,1H3
InChIKeyLVNYWIWQJBBUQM-UHFFFAOYSA-N
MW481.07 g/mol
LogP9.92
Rot. Bonds9

About 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene

2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene (PubChem CID 54054903) has the molecular formula C31H35ClF2 and a molecular weight of 481.07 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
PubChem CID54054903
Molecular FormulaC31H35ClF2
Molecular Weight481.07 g/mol
Exact Mass480.24
IUPAC Name2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCCCCCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)CC2)cc1
InChIInChI=1S/C31H35ClF2/c1-2-3-4-5-22-8-14-25(15-9-22)26-16-10-23(11-17-26)6-7-24-12-18-27(19-13-24)28-20-29(33)31(32)30(34)21-28/h8-9,12-15,18-21,23,26H,2-7,10-11,16-17H2,1H3
InChIKeyLVNYWIWQJBBUQM-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.07
LogP ≤ 59.92
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

1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509
5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 54435292
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54017696
1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54224272
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The IUPAC name of 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene (CID 54054903) is 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene.
What is the SMILES notation for 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The canonical SMILES for 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene is CCCCCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)CC2)cc1.
What is the InChIKey of 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The InChIKey is LVNYWIWQJBBUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2/c1-2-3-4-5-22-8-14-25(15-9-22)26-16-10-23(11-17-26)6-7-24-12-18-27(19-13-24)28-20-29(33)31(32)30(34)21-28/h8-9,12-15,18-21,23,26H,2-7,10-11,16-17H2,1H3.
What are the key properties of 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 481.07 g/mol, XLogP of 9.92, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 54054903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).