1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen

C23H36F2O — CID 161461439

IUPAC1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
SMILESC=CCCOc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.[H][H].[H][H]
InChIInChI=1S/C23H32F2O.2H2/c1-3-4-15-26-21-14-13-20(22(24)23(21)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17;;/h3,13-14,16-19H,1,4-12,15H2,2H3;2*1H
InChIKeyWBWGKAJJBLJFGQ-UHFFFAOYSA-N
MW366.54 g/mol
LogP7.51
Rot. Bonds6

About 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen

1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen (PubChem CID 161461439) has the molecular formula C23H36F2O and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen.

Molecular Properties

Compound Name1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
PubChem CID161461439
Molecular FormulaC23H36F2O
Molecular Weight366.54 g/mol
Exact Mass366.27
IUPAC Name1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
SMILESC=CCCOc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.[H][H].[H][H]
InChIInChI=1S/C23H32F2O.2H2/c1-3-4-15-26-21-14-13-20(22(24)23(21)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17;;/h3,13-14,16-19H,1,4-12,15H2,2H3;2*1H
InChIKeyWBWGKAJJBLJFGQ-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-undec-10-enoxybenzene
CID 145436427
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene;molecular hydrogen
CID 160793122
1-[(E)-but-2-enoxy]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 134358461
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylbenzene;molecular hydrogen
CID 159485452
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
CID 20621633
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl] hypochlorite
CID 143863856
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen?
The IUPAC name of 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen (CID 161461439) is 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen.
What is the SMILES notation for 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen?
The canonical SMILES for 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen is C=CCCOc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.[H][H].[H][H].
What is the InChIKey of 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen?
The InChIKey is WBWGKAJJBLJFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O.2H2/c1-3-4-15-26-21-14-13-20(22(24)23(21)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17;;/h3,13-14,16-19H,1,4-12,15H2,2H3;2*1H.
What are the key properties of 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen?
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen has a molecular weight of 366.54 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen is sourced from PubChem (CID 161461439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).