1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene

C30H44F2O2 — CID 139334314

IUPAC1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
SMILESCCOc1ccc(OCC2CCC(C3CCC(/C=C/C4CCC(C)CC4)CC3)CC2)c(F)c1F
InChIInChI=1S/C30H44F2O2/c1-3-33-27-18-19-28(30(32)29(27)31)34-20-24-12-16-26(17-13-24)25-14-10-23(11-15-25)9-8-22-6-4-21(2)5-7-22/h8-9,18-19,21-26H,3-7,10-17,20H2,1-2H3/b9-8+
InChIKeyFEWMBFKFCCNKNW-CMDGGOBGSA-N
MW474.68 g/mol
LogP8.74
Rot. Bonds8

About 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene

1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene (PubChem CID 139334314) has the molecular formula C30H44F2O2 and a molecular weight of 474.68 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
PubChem CID139334314
Molecular FormulaC30H44F2O2
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
SMILESCCOc1ccc(OCC2CCC(C3CCC(/C=C/C4CCC(C)CC4)CC3)CC2)c(F)c1F
InChIInChI=1S/C30H44F2O2/c1-3-33-27-18-19-28(30(32)29(27)31)34-20-24-12-16-26(17-13-24)25-14-10-23(11-15-25)9-8-22-6-4-21(2)5-7-22/h8-9,18-19,21-26H,3-7,10-17,20H2,1-2H3/b9-8+
InChIKeyFEWMBFKFCCNKNW-CMDGGOBGSA-N
XLogP8.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
CID 160962445
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247
3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
CID 154547462
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440385
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
CID 154547449
3-chloro-1-ethoxy-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 143286528
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-(3-methoxyprop-1-enyl)cyclohexyl]methoxy]benzene
CID 67822338
1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 20816615

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene (CID 139334314) is 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene is CCOc1ccc(OCC2CCC(C3CCC(/C=C/C4CCC(C)CC4)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene?
The InChIKey is FEWMBFKFCCNKNW-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H44F2O2/c1-3-33-27-18-19-28(30(32)29(27)31)34-20-24-12-16-26(17-13-24)25-14-10-23(11-15-25)9-8-22-6-4-21(2)5-7-22/h8-9,18-19,21-26H,3-7,10-17,20H2,1-2H3/b9-8+.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene?
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene has a molecular weight of 474.68 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene is sourced from PubChem (CID 139334314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).