1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene

C35H50F2O — CID 154607428

IUPAC1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
SMILESCCCCCc1ccc(C2CCC(C3CCC(CCc4ccc(OCCCC)c(F)c4F)CC3)CC2)cc1
InChIInChI=1S/C35H50F2O/c1-3-5-7-8-26-9-14-28(15-10-26)30-19-21-31(22-20-30)29-16-11-27(12-17-29)13-18-32-23-24-33(35(37)34(32)36)38-25-6-4-2/h9-10,14-15,23-24,27,29-31H,3-8,11-13,16-22,25H2,1-2H3
InChIKeyQZXGSLBIRAYKFD-UHFFFAOYSA-N
MW524.78 g/mol
LogP10.59
Rot. Bonds13

About 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene

1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 154607428) has the molecular formula C35H50F2O and a molecular weight of 524.78 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
PubChem CID154607428
Molecular FormulaC35H50F2O
Molecular Weight524.78 g/mol
Exact Mass524.38
IUPAC Name1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
SMILESCCCCCc1ccc(C2CCC(C3CCC(CCc4ccc(OCCCC)c(F)c4F)CC3)CC2)cc1
InChIInChI=1S/C35H50F2O/c1-3-5-7-8-26-9-14-28(15-10-26)30-19-21-31(22-20-30)29-16-11-27(12-17-29)13-18-32-23-24-33(35(37)34(32)36)38-25-6-4-2/h9-10,14-15,23-24,27,29-31H,3-8,11-13,16-22,25H2,1-2H3
InChIKeyQZXGSLBIRAYKFD-UHFFFAOYSA-N
XLogP10.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
CID 154607279
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 154607360
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene;1-[2-(4-butylcyclohexyl)ethyl]-4-ethyl-2,3-difluorobenzene;1-butyl-4-(4-propylcyclohexyl)cyclohexane;1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;1-ethyl-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene;1-ethyl-2,3-difluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene;1-methyl-4-(4-pentylphenyl)benzene
CID 160967448
2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
CID 58141552
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
CID 154607414
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
CID 118283746

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene (CID 154607428) is 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene is CCCCCc1ccc(C2CCC(C3CCC(CCc4ccc(OCCCC)c(F)c4F)CC3)CC2)cc1.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene?
The InChIKey is QZXGSLBIRAYKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F2O/c1-3-5-7-8-26-9-14-28(15-10-26)30-19-21-31(22-20-30)29-16-11-27(12-17-29)13-18-32-23-24-33(35(37)34(32)36)38-25-6-4-2/h9-10,14-15,23-24,27,29-31H,3-8,11-13,16-22,25H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene?
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 524.78 g/mol, XLogP of 10.59, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 154607428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).