2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene

C26H38F2O — CID 54517006

IUPAC2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene
SMILESCOc1ccc(C)c(C2CCC(C3CCC(CCC=CCC(F)F)CC3)CC2)c1
InChIInChI=1S/C26H38F2O/c1-19-8-17-24(29-2)18-25(19)23-15-13-22(14-16-23)21-11-9-20(10-12-21)6-4-3-5-7-26(27)28/h3,5,8,17-18,20-23,26H,4,6-7,9-16H2,1-2H3
InChIKeyYNCGZUAHDFXICA-UHFFFAOYSA-N
MW404.59 g/mol
LogP8.08
Rot. Bonds8

About 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene

2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene (PubChem CID 54517006) has the molecular formula C26H38F2O and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene.

Molecular Properties

Compound Name2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene
PubChem CID54517006
Molecular FormulaC26H38F2O
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene
SMILESCOc1ccc(C)c(C2CCC(C3CCC(CCC=CCC(F)F)CC3)CC2)c1
InChIInChI=1S/C26H38F2O/c1-19-8-17-24(29-2)18-25(19)23-15-13-22(14-16-23)21-11-9-20(10-12-21)6-4-3-5-7-26(27)28/h3,5,8,17-18,20-23,26H,4,6-7,9-16H2,1-2H3
InChIKeyYNCGZUAHDFXICA-UHFFFAOYSA-N
XLogP8.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]cyclohexyl]-4-methoxybenzene
CID 57159621
2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene
CID 118316622
1-fluoro-6-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863294
1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863125
2-[4-(2-fluoro-4-methoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869390
2-methoxy-6-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene
CID 139860632
1,2-difluoro-3-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 134365576
1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene
CID 137402862
2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867684
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
2-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-6-methoxynaphthalene
CID 139861327
1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene
CID 54434851

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene?
The IUPAC name of 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene (CID 54517006) is 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene.
What is the SMILES notation for 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene?
The canonical SMILES for 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene is COc1ccc(C)c(C2CCC(C3CCC(CCC=CCC(F)F)CC3)CC2)c1.
What is the InChIKey of 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene?
The InChIKey is YNCGZUAHDFXICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O/c1-19-8-17-24(29-2)18-25(19)23-15-13-22(14-16-23)21-11-9-20(10-12-21)6-4-3-5-7-26(27)28/h3,5,8,17-18,20-23,26H,4,6-7,9-16H2,1-2H3.
What are the key properties of 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene?
2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene has a molecular weight of 404.59 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6,6-difluorohex-3-enyl)cyclohexyl]cyclohexyl]-4-methoxy-1-methylbenzene is sourced from PubChem (CID 54517006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).