1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene

C50H73FO2 — CID 58085024

IUPAC1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCCCCOC1CCC(CCc2ccc(-c3cc(F)cc(-c4ccc(CCC5CCC(OCCCCCCCC)CC5)cc4)c3)cc2)CC1
InChIInChI=1S/C50H73FO2/c1-3-5-7-9-11-13-35-52-49-31-23-42(24-32-49)17-15-40-19-27-44(28-20-40)46-37-47(39-48(51)38-46)45-29-21-41(22-30-45)16-18-43-25-33-50(34-26-43)53-36-14-12-10-8-6-4-2/h19-22,27-30,37-39,42-43,49-50H,3-18,23-26,31-36H2,1-2H3
InChIKeyAFUVFVDXYRSCDF-UHFFFAOYSA-N
MW725.13 g/mol
LogP14.90
Rot. Bonds24

About 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene

1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene (PubChem CID 58085024) has the molecular formula C50H73FO2 and a molecular weight of 725.13 g/mol. Its IUPAC name is 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene
PubChem CID58085024
Molecular FormulaC50H73FO2
Molecular Weight725.13 g/mol
Exact Mass724.56
IUPAC Name1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCCCCOC1CCC(CCc2ccc(-c3cc(F)cc(-c4ccc(CCC5CCC(OCCCCCCCC)CC5)cc4)c3)cc2)CC1
InChIInChI=1S/C50H73FO2/c1-3-5-7-9-11-13-35-52-49-31-23-42(24-32-49)17-15-40-19-27-44(28-20-40)46-37-47(39-48(51)38-46)45-29-21-41(22-30-45)16-18-43-25-33-50(34-26-43)53-36-14-12-10-8-6-4-2/h19-22,27-30,37-39,42-43,49-50H,3-18,23-26,31-36H2,1-2H3
InChIKeyAFUVFVDXYRSCDF-UHFFFAOYSA-N
XLogP14.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.13
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene (CID 58085024) is 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene is CCCCCCCCOC1CCC(CCc2ccc(-c3cc(F)cc(-c4ccc(CCC5CCC(OCCCCCCCC)CC5)cc4)c3)cc2)CC1.
What is the InChIKey of 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene?
The InChIKey is AFUVFVDXYRSCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H73FO2/c1-3-5-7-9-11-13-35-52-49-31-23-42(24-32-49)17-15-40-19-27-44(28-20-40)46-37-47(39-48(51)38-46)45-29-21-41(22-30-45)16-18-43-25-33-50(34-26-43)53-36-14-12-10-8-6-4-2/h19-22,27-30,37-39,42-43,49-50H,3-18,23-26,31-36H2,1-2H3.
What are the key properties of 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene?
1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene has a molecular weight of 725.13 g/mol, XLogP of 14.90, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,5-bis[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 58085024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).