1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene

C29H37F3O3 — CID 70946173

IUPAC1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
SMILESCCOCc1ccc(COC2CCC(c3ccc(C4CCC(OC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C29H37F3O3/c1-3-34-17-19-4-5-22(27(30)16-19)18-35-24-12-8-21(9-13-24)26-15-14-25(28(31)29(26)32)20-6-10-23(33-2)11-7-20/h4-5,14-16,20-21,23-24H,3,6-13,17-18H2,1-2H3
InChIKeyZKAAQZDGUKFSLK-UHFFFAOYSA-N
MW490.61 g/mol
LogP7.56
Rot. Bonds9

About 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene

1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene (PubChem CID 70946173) has the molecular formula C29H37F3O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
PubChem CID70946173
Molecular FormulaC29H37F3O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
SMILESCCOCc1ccc(COC2CCC(c3ccc(C4CCC(OC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C29H37F3O3/c1-3-34-17-19-4-5-22(27(30)16-19)18-35-24-12-8-21(9-13-24)26-15-14-25(28(31)29(26)32)20-6-10-23(33-2)11-7-20/h4-5,14-16,20-21,23-24H,3,6-13,17-18H2,1-2H3
InChIKeyZKAAQZDGUKFSLK-UHFFFAOYSA-N
XLogP7.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene with MolForge

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]cyclohexyl]benzene
CID 58141290
1-[[4-(4-ethyl-2-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141630
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]methoxy]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124595
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216
[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124813
[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124812
1-[[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141585
1-(ethoxymethyl)-2,3-difluoro-4-[4-(2-fluoro-4-methylphenyl)cyclohexyl]benzene
CID 58141163
2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
CID 88964208
2,3-difluoro-1-(4-methoxycyclohexyl)-4-methylbenzene;methane
CID 158692568
1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 58140691
1-[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946168

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene?
The IUPAC name of 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene (CID 70946173) is 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene.
What is the SMILES notation for 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene?
The canonical SMILES for 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene is CCOCc1ccc(COC2CCC(c3ccc(C4CCC(OC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene?
The InChIKey is ZKAAQZDGUKFSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3O3/c1-3-34-17-19-4-5-22(27(30)16-19)18-35-24-12-8-21(9-13-24)26-15-14-25(28(31)29(26)32)20-6-10-23(33-2)11-7-20/h4-5,14-16,20-21,23-24H,3,6-13,17-18H2,1-2H3.
What are the key properties of 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene?
1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene has a molecular weight of 490.61 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene is sourced from PubChem (CID 70946173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).