1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene

C29H42F4O3 — CID 123371801

IUPAC1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene
SMILESCCCCOc1ccc(OC(F)(F)COC2CCC(C=CC3CCC(CCC)CC3)CC2)c(F)c1F
InChIInChI=1S/C29H42F4O3/c1-3-5-19-34-25-17-18-26(28(31)27(25)30)36-29(32,33)20-35-24-15-13-23(14-16-24)12-11-22-9-7-21(6-4-2)8-10-22/h11-12,17-18,21-24H,3-10,13-16,19-20H2,1-2H3
InChIKeyKDJBIMWTZWWZEX-UHFFFAOYSA-N
MW514.64 g/mol
LogP8.85
Rot. Bonds13

About 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene

1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene (PubChem CID 123371801) has the molecular formula C29H42F4O3 and a molecular weight of 514.64 g/mol. Its IUPAC name is 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene
PubChem CID123371801
Molecular FormulaC29H42F4O3
Molecular Weight514.64 g/mol
Exact Mass514.31
IUPAC Name1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene
SMILESCCCCOc1ccc(OC(F)(F)COC2CCC(C=CC3CCC(CCC)CC3)CC2)c(F)c1F
InChIInChI=1S/C29H42F4O3/c1-3-5-19-34-25-17-18-26(28(31)27(25)30)36-29(32,33)20-35-24-15-13-23(14-16-24)12-11-22-9-7-21(6-4-2)8-10-22/h11-12,17-18,21-24H,3-10,13-16,19-20H2,1-2H3
InChIKeyKDJBIMWTZWWZEX-UHFFFAOYSA-N
XLogP8.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene
CID 59049009
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
CID 57031515
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2-[(4-butoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967334
1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 20816615
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967582
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene (CID 123371801) is 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene is CCCCOc1ccc(OC(F)(F)COC2CCC(C=CC3CCC(CCC)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene?
The InChIKey is KDJBIMWTZWWZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F4O3/c1-3-5-19-34-25-17-18-26(28(31)27(25)30)36-29(32,33)20-35-24-15-13-23(14-16-24)12-11-22-9-7-21(6-4-2)8-10-22/h11-12,17-18,21-24H,3-10,13-16,19-20H2,1-2H3.
What are the key properties of 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene?
1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene has a molecular weight of 514.64 g/mol, XLogP of 8.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene is sourced from PubChem (CID 123371801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).