2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene

C29H40F2O — CID 139334345

IUPAC2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene
SMILESCC1CCC(/C=C/C2C=CC(COc3ccc(C4CCC(C)CC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H40F2O/c1-20-3-7-22(8-4-20)9-10-23-11-13-24(14-12-23)19-32-27-18-17-26(28(30)29(27)31)25-15-5-21(2)6-16-25/h9-11,13,17-18,20-25H,3-8,12,14-16,19H2,1-2H3/b10-9+
InChIKeyFWFDTGQWBCKVEN-MDZDMXLPSA-N
MW442.63 g/mol
LogP8.60
Rot. Bonds6

About 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene

2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene (PubChem CID 139334345) has the molecular formula C29H40F2O and a molecular weight of 442.63 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene
PubChem CID139334345
Molecular FormulaC29H40F2O
Molecular Weight442.63 g/mol
Exact Mass442.30
IUPAC Name2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene
SMILESCC1CCC(/C=C/C2C=CC(COc3ccc(C4CCC(C)CC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H40F2O/c1-20-3-7-22(8-4-20)9-10-23-11-13-24(14-12-23)19-32-27-18-17-26(28(30)29(27)31)25-15-5-21(2)6-16-25/h9-11,13,17-18,20-25H,3-8,12,14-16,19H2,1-2H3/b10-9+
InChIKeyFWFDTGQWBCKVEN-MDZDMXLPSA-N
XLogP8.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 58.60
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-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819
1-[(E)-but-2-enoxy]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 134358461
2,3-difluoro-1-propoxy-4-[4-[(E)-2-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]benzene
CID 154607073
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123960892
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 20645953
1-[(E)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethenyl]pyrrolidine
CID 87651989
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene?
The IUPAC name of 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene (CID 139334345) is 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene?
The canonical SMILES for 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene is CC1CCC(/C=C/C2C=CC(COc3ccc(C4CCC(C)CC4)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene?
The InChIKey is FWFDTGQWBCKVEN-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H40F2O/c1-20-3-7-22(8-4-20)9-10-23-11-13-24(14-12-23)19-32-27-18-17-26(28(30)29(27)31)25-15-5-21(2)6-16-25/h9-11,13,17-18,20-25H,3-8,12,14-16,19H2,1-2H3/b10-9+.
What are the key properties of 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene?
2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene has a molecular weight of 442.63 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-methylcyclohexyl)-4-[[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]methoxy]benzene is sourced from PubChem (CID 139334345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).