2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene

C29H38F2O2 — CID 123452101

IUPAC2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene
SMILESCOCCCCCCOc1ccc(-c2ccc(C3CCC(CCC=CF)CC3)cc2)c(F)c1
InChIInChI=1S/C29H38F2O2/c1-32-20-6-2-3-7-21-33-27-17-18-28(29(31)22-27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)8-4-5-19-30/h5,13-19,22-24H,2-4,6-12,20-21H2,1H3
InChIKeyCMAOTHDFMZJWRT-UHFFFAOYSA-N
MW456.62 g/mol
LogP8.62
Rot. Bonds13

About 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene

2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene (PubChem CID 123452101) has the molecular formula C29H38F2O2 and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene.

Molecular Properties

Compound Name2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene
PubChem CID123452101
Molecular FormulaC29H38F2O2
Molecular Weight456.62 g/mol
Exact Mass456.28
IUPAC Name2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene
SMILESCOCCCCCCOc1ccc(-c2ccc(C3CCC(CCC=CF)CC3)cc2)c(F)c1
InChIInChI=1S/C29H38F2O2/c1-32-20-6-2-3-7-21-33-27-17-18-28(29(31)22-27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)8-4-5-19-30/h5,13-19,22-24H,2-4,6-12,20-21H2,1H3
InChIKeyCMAOTHDFMZJWRT-UHFFFAOYSA-N
XLogP8.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 58.62
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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Related Compounds

1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-propoxybenzene
CID 19780975
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]cyclohexyl]-4-methoxybenzene
CID 57159621
2-(2-fluoro-4-heptoxyphenyl)-5-(4-nonylcyclohexyl)pyridine
CID 19101182
1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene
CID 54572382
1-fluoro-4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]benzene
CID 19798819
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
1,2-difluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]phenyl]benzene
CID 19798704
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene
CID 59329824
1,2-difluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzene
CID 54546268
1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 138459500
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene?
The IUPAC name of 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene (CID 123452101) is 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene.
What is the SMILES notation for 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene?
The canonical SMILES for 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene is COCCCCCCOc1ccc(-c2ccc(C3CCC(CCC=CF)CC3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene?
The InChIKey is CMAOTHDFMZJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O2/c1-32-20-6-2-3-7-21-33-27-17-18-28(29(31)22-27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)8-4-5-19-30/h5,13-19,22-24H,2-4,6-12,20-21H2,1H3.
What are the key properties of 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene?
2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene has a molecular weight of 456.62 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]phenyl]-4-(6-methoxyhexoxy)benzene is sourced from PubChem (CID 123452101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).