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

C35H43ClF2 — CID 22941363

IUPAC1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene
SMILESCCCCCc1ccc(CCC2CCC(CCc3ccc(CCc4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C35H43ClF2/c1-2-3-4-5-26-6-8-27(9-7-26)10-11-28-12-14-29(15-13-28)16-17-30-18-21-32(34(37)24-30)22-19-31-20-23-33(36)35(38)25-31/h6-9,18,20-21,23-25,28-29H,2-5,10-17,19,22H2,1H3
InChIKeyAJGDJJMSQMOSOI-UHFFFAOYSA-N
MW537.18 g/mol
LogP10.51
Rot. Bonds13

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

1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene (PubChem CID 22941363) has the molecular formula C35H43ClF2 and a molecular weight of 537.18 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene
PubChem CID22941363
Molecular FormulaC35H43ClF2
Molecular Weight537.18 g/mol
Exact Mass536.30
IUPAC Name1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene
SMILESCCCCCc1ccc(CCC2CCC(CCc3ccc(CCc4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C35H43ClF2/c1-2-3-4-5-26-6-8-27(9-7-26)10-11-28-12-14-29(15-13-28)16-17-30-18-21-32(34(37)24-30)22-19-31-20-23-33(36)35(38)25-31/h6-9,18,20-21,23-25,28-29H,2-5,10-17,19,22H2,1H3
InChIKeyAJGDJJMSQMOSOI-UHFFFAOYSA-N
XLogP10.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.18
LogP ≤ 510.51
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-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene (CID 22941363) is 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)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-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene is CCCCCc1ccc(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-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?
The InChIKey is AJGDJJMSQMOSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClF2/c1-2-3-4-5-26-6-8-27(9-7-26)10-11-28-12-14-29(15-13-28)16-17-30-18-21-32(34(37)24-30)22-19-31-20-23-33(36)35(38)25-31/h6-9,18,20-21,23-25,28-29H,2-5,10-17,19,22H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?
1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene has a molecular weight of 537.18 g/mol, XLogP of 10.51, 13 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-pentylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene is sourced from PubChem (CID 22941363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).