1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene

C36H45ClF2 — CID 22941362

IUPAC1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene
SMILESCCCCCCc1ccc(CCC2CCC(CCc3ccc(CCc4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C36H45ClF2/c1-2-3-4-5-6-27-7-9-28(10-8-27)11-12-29-13-15-30(16-14-29)17-18-31-19-22-33(35(38)25-31)23-20-32-21-24-34(37)36(39)26-32/h7-10,19,21-22,24-26,29-30H,2-6,11-18,20,23H2,1H3
InChIKeyKTWRNZHLJSCNOR-UHFFFAOYSA-N
MW551.21 g/mol
LogP10.90
Rot. Bonds14

About 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene

1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene (PubChem CID 22941362) has the molecular formula C36H45ClF2 and a molecular weight of 551.21 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene
PubChem CID22941362
Molecular FormulaC36H45ClF2
Molecular Weight551.21 g/mol
Exact Mass550.32
IUPAC Name1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene
SMILESCCCCCCc1ccc(CCC2CCC(CCc3ccc(CCc4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C36H45ClF2/c1-2-3-4-5-6-27-7-9-28(10-8-27)11-12-29-13-15-30(16-14-29)17-18-31-19-22-33(35(38)25-31)23-20-32-21-24-34(37)36(39)26-32/h7-10,19,21-22,24-26,29-30H,2-6,11-18,20,23H2,1H3
InChIKeyKTWRNZHLJSCNOR-UHFFFAOYSA-N
XLogP10.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.21
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene (CID 22941362) is 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene is CCCCCCc1ccc(CCC2CCC(CCc3ccc(CCc4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?
The InChIKey is KTWRNZHLJSCNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClF2/c1-2-3-4-5-6-27-7-9-28(10-8-27)11-12-29-13-15-30(16-14-29)17-18-31-19-22-33(35(38)25-31)23-20-32-21-24-34(37)36(39)26-32/h7-10,19,21-22,24-26,29-30H,2-6,11-18,20,23H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?
1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene has a molecular weight of 551.21 g/mol, XLogP of 10.90, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene is sourced from PubChem (CID 22941362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).