1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene

C32H42F4O3 — CID 89429969

IUPAC1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(COc3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C32H42F4O3/c1-3-5-19-38-27-16-14-25(29(33)31(27)35)22-8-6-21(7-9-22)20-39-28-17-15-26(30(34)32(28)36)23-10-12-24(13-11-23)37-18-4-2/h14-17,21-24H,3-13,18-20H2,1-2H3
InChIKeyHPZNWBBAJIOIJS-UHFFFAOYSA-N
MW550.68 g/mol
LogP9.23
Rot. Bonds12

About 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene

1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 89429969) has the molecular formula C32H42F4O3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID89429969
Molecular FormulaC32H42F4O3
Molecular Weight550.68 g/mol
Exact Mass550.31
IUPAC Name1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(COc3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C32H42F4O3/c1-3-5-19-38-27-16-14-25(29(33)31(27)35)22-8-6-21(7-9-22)20-39-28-17-15-26(30(34)32(28)36)23-10-12-24(13-11-23)37-18-4-2/h14-17,21-24H,3-13,18-20H2,1-2H3
InChIKeyHPZNWBBAJIOIJS-UHFFFAOYSA-N
XLogP9.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene with MolForge

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Related Compounds

1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene
CID 58141449
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene (CID 89429969) is 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene is CCCCOc1ccc(C2CCC(COc3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is HPZNWBBAJIOIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F4O3/c1-3-5-19-38-27-16-14-25(29(33)31(27)35)22-8-6-21(7-9-22)20-39-28-17-15-26(30(34)32(28)36)23-10-12-24(13-11-23)37-18-4-2/h14-17,21-24H,3-13,18-20H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene?
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 550.68 g/mol, XLogP of 9.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 89429969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).