3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene

C30H47FO — CID 58212285

IUPAC3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene
SMILESCOC1CCC(Cc2ccc(CC3CCC(CC4CCC(C)CC4)CC3)c(F)c2C)CC1
InChIInChI=1S/C30H47FO/c1-21-4-6-23(7-5-21)18-24-8-10-25(11-9-24)20-28-15-14-27(22(2)30(28)31)19-26-12-16-29(32-3)17-13-26/h14-15,21,23-26,29H,4-13,16-20H2,1-3H3
InChIKeyARTAJBBTHXPEGO-UHFFFAOYSA-N
MW442.70 g/mol
LogP8.45
Rot. Bonds7

About 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene

3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene (PubChem CID 58212285) has the molecular formula C30H47FO and a molecular weight of 442.70 g/mol. Its IUPAC name is 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene.

Molecular Properties

Compound Name3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene
PubChem CID58212285
Molecular FormulaC30H47FO
Molecular Weight442.70 g/mol
Exact Mass442.36
IUPAC Name3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene
SMILESCOC1CCC(Cc2ccc(CC3CCC(CC4CCC(C)CC4)CC3)c(F)c2C)CC1
InChIInChI=1S/C30H47FO/c1-21-4-6-23(7-5-21)18-24-8-10-25(11-9-24)20-28-15-14-27(22(2)30(28)31)19-26-12-16-29(32-3)17-13-26/h14-15,21,23-26,29H,4-13,16-20H2,1-3H3
InChIKeyARTAJBBTHXPEGO-UHFFFAOYSA-N
XLogP8.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.70
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene?
The IUPAC name of 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene (CID 58212285) is 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene.
What is the SMILES notation for 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene?
The canonical SMILES for 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene is COC1CCC(Cc2ccc(CC3CCC(CC4CCC(C)CC4)CC3)c(F)c2C)CC1.
What is the InChIKey of 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene?
The InChIKey is ARTAJBBTHXPEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FO/c1-21-4-6-23(7-5-21)18-24-8-10-25(11-9-24)20-28-15-14-27(22(2)30(28)31)19-26-12-16-29(32-3)17-13-26/h14-15,21,23-26,29H,4-13,16-20H2,1-3H3.
What are the key properties of 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene?
3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene has a molecular weight of 442.70 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene is sourced from PubChem (CID 58212285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).