1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene

C34H46F4O2 — CID 89429702

IUPAC1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(CCc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C34H46F4O2/c1-3-5-21-39-27-16-13-25(14-17-27)28-18-15-26(31(35)32(28)36)12-9-23-7-10-24(11-8-23)29-19-20-30(34(38)33(29)37)40-22-6-4-2/h15,18-20,23-25,27H,3-14,16-17,21-22H2,1-2H3
InChIKeyAGMYDVKHOGIDMM-UHFFFAOYSA-N
MW562.73 g/mol
LogP10.17
Rot. Bonds13

About 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene

1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 89429702) has the molecular formula C34H46F4O2 and a molecular weight of 562.73 g/mol. Its IUPAC name is 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID89429702
Molecular FormulaC34H46F4O2
Molecular Weight562.73 g/mol
Exact Mass562.34
IUPAC Name1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(CCc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C34H46F4O2/c1-3-5-21-39-27-16-13-25(14-17-27)28-18-15-26(31(35)32(28)36)12-9-23-7-10-24(11-8-23)29-19-20-30(34(38)33(29)37)40-22-6-4-2/h15,18-20,23-25,27H,3-14,16-17,21-22H2,1-2H3
InChIKeyAGMYDVKHOGIDMM-UHFFFAOYSA-N
XLogP10.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
CID 58141644
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-[2-[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 89430825
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429790
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene
CID 58141449

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene (CID 89429702) is 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene is CCCCOc1ccc(C2CCC(CCc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is AGMYDVKHOGIDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F4O2/c1-3-5-21-39-27-16-13-25(14-17-27)28-18-15-26(31(35)32(28)36)12-9-23-7-10-24(11-8-23)29-19-20-30(34(38)33(29)37)40-22-6-4-2/h15,18-20,23-25,27H,3-14,16-17,21-22H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene?
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 562.73 g/mol, XLogP of 10.17, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 89429702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).