1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one

C59H90F4O3 — CID 134277421

IUPAC1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one
SMILESCC1CCC(CCC2CCC(c3ccc(OCCCCCCCCC(=O)CCCCCCCCOc4ccc(C5CCC(CCC6CCC(C)CC6)CC5)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C59H90F4O3/c1-43-17-21-45(22-18-43)25-27-47-29-33-49(34-30-47)52-37-39-54(58(62)56(52)60)65-41-13-9-5-3-7-11-15-51(64)16-12-8-4-6-10-14-42-66-55-40-38-53(57(61)59(55)63)50-35-31-48(32-36-50)28-26-46-23-19-44(2)20-24-46/h37-40,43-50H,3-36,41-42H2,1-2H3
InChIKeyPRFCGGISFWDQLI-UHFFFAOYSA-N
MW923.36 g/mol
LogP18.49
Rot. Bonds28

About 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one

1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one (PubChem CID 134277421) has the molecular formula C59H90F4O3 and a molecular weight of 923.36 g/mol. Its IUPAC name is 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one.

Molecular Properties

Compound Name1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one
PubChem CID134277421
Molecular FormulaC59H90F4O3
Molecular Weight923.36 g/mol
Exact Mass922.68
IUPAC Name1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one
SMILESCC1CCC(CCC2CCC(c3ccc(OCCCCCCCCC(=O)CCCCCCCCOc4ccc(C5CCC(CCC6CCC(C)CC6)CC5)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C59H90F4O3/c1-43-17-21-45(22-18-43)25-27-47-29-33-49(34-30-47)52-37-39-54(58(62)56(52)60)65-41-13-9-5-3-7-11-15-51(64)16-12-8-4-6-10-14-42-66-55-40-38-53(57(61)59(55)63)50-35-31-48(32-36-50)28-26-46-23-19-44(2)20-24-46/h37-40,43-50H,3-36,41-42H2,1-2H3
InChIKeyPRFCGGISFWDQLI-UHFFFAOYSA-N
XLogP18.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.36
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one with MolForge

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Related Compounds

2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
CID 176592309
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699

Frequently Asked Questions

What is the IUPAC name of 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one?
The IUPAC name of 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one (CID 134277421) is 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one.
What is the SMILES notation for 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one?
The canonical SMILES for 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one is CC1CCC(CCC2CCC(c3ccc(OCCCCCCCCC(=O)CCCCCCCCOc4ccc(C5CCC(CCC6CCC(C)CC6)CC5)c(F)c4F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one?
The InChIKey is PRFCGGISFWDQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H90F4O3/c1-43-17-21-45(22-18-43)25-27-47-29-33-49(34-30-47)52-37-39-54(58(62)56(52)60)65-41-13-9-5-3-7-11-15-51(64)16-12-8-4-6-10-14-42-66-55-40-38-53(57(61)59(55)63)50-35-31-48(32-36-50)28-26-46-23-19-44(2)20-24-46/h37-40,43-50H,3-36,41-42H2,1-2H3.
What are the key properties of 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one?
1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one has a molecular weight of 923.36 g/mol, XLogP of 18.49, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-bis[2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]heptadecan-9-one is sourced from PubChem (CID 134277421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).