1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene

C36H48F4O2 — CID 58453594

IUPAC1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(C3CCC(COC4CCC(c5ccc(C)c(F)c5F)CC4)CC3)CC2)c(F)c1F
InChIInChI=1S/C36H48F4O2/c1-3-4-21-41-32-20-19-31(35(39)36(32)40)27-12-10-26(11-13-27)25-8-6-24(7-9-25)22-42-29-16-14-28(15-17-29)30-18-5-23(2)33(37)34(30)38/h5,18-20,24-29H,3-4,6-17,21-22H2,1-2H3
InChIKeyDNZJUKLKIHDXIF-UHFFFAOYSA-N
MW588.77 g/mol
LogP10.55
Rot. Bonds10

About 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene

1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 58453594) has the molecular formula C36H48F4O2 and a molecular weight of 588.77 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID58453594
Molecular FormulaC36H48F4O2
Molecular Weight588.77 g/mol
Exact Mass588.36
IUPAC Name1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(C3CCC(COC4CCC(c5ccc(C)c(F)c5F)CC4)CC3)CC2)c(F)c1F
InChIInChI=1S/C36H48F4O2/c1-3-4-21-41-32-20-19-31(35(39)36(32)40)27-12-10-26(11-13-27)25-8-6-24(7-9-25)22-42-29-16-14-28(15-17-29)30-18-5-23(2)33(37)34(30)38/h5,18-20,24-29H,3-4,6-17,21-22H2,1-2H3
InChIKeyDNZJUKLKIHDXIF-UHFFFAOYSA-N
XLogP10.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
CID 58453603
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
CID 20621633
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

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene (CID 58453594) is 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene is CCCCOc1ccc(C2CCC(C3CCC(COC4CCC(c5ccc(C)c(F)c5F)CC4)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is DNZJUKLKIHDXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F4O2/c1-3-4-21-41-32-20-19-31(35(39)36(32)40)27-12-10-26(11-13-27)25-8-6-24(7-9-25)22-42-29-16-14-28(15-17-29)30-18-5-23(2)33(37)34(30)38/h5,18-20,24-29H,3-4,6-17,21-22H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene?
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 588.77 g/mol, XLogP of 10.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 58453594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).