1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene

C35H46F2O — CID 175392353

IUPAC1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene
SMILESCCCC1CCC(c2ccc(OCC)c(F)c2F)CC1.CCCCCc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22.C17H24F2O/c1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17;1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h7-14H,3-6H2,1-2H3;10-13H,3-9H2,1-2H3
InChIKeyISDCFZGQLRRMOV-UHFFFAOYSA-N
MW520.75 g/mol
LogP10.83
Rot. Bonds10

About 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene

1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene (PubChem CID 175392353) has the molecular formula C35H46F2O and a molecular weight of 520.75 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene
PubChem CID175392353
Molecular FormulaC35H46F2O
Molecular Weight520.75 g/mol
Exact Mass520.35
IUPAC Name1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene
SMILESCCCC1CCC(c2ccc(OCC)c(F)c2F)CC1.CCCCCc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22.C17H24F2O/c1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17;1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h7-14H,3-6H2,1-2H3;10-13H,3-9H2,1-2H3
InChIKeyISDCFZGQLRRMOV-UHFFFAOYSA-N
XLogP10.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 510.83
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-[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
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene
CID 123196685
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-(4-butylcyclohexyl)-4-(4-ethylphenyl)-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-4-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluorobenzene;1-(4-ethylphenyl)-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 158062229
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
CID 154607279
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene (CID 175392353) is 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene is CCCC1CCC(c2ccc(OCC)c(F)c2F)CC1.CCCCCc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene?
The InChIKey is ISDCFZGQLRRMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22.C17H24F2O/c1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17;1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h7-14H,3-6H2,1-2H3;10-13H,3-9H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene?
1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene has a molecular weight of 520.75 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 175392353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).