1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene

C26H38F2O2 — CID 20816615

IUPAC1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
SMILESCCCC1CCC(C2CCC(/C=C/COc3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H38F2O2/c1-3-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)7-5-18-30-24-17-16-23(29-4-2)25(27)26(24)28/h5,7,16-17,19-22H,3-4,6,8-15,18H2,1-2H3/b7-5+
InChIKeyMXLHYHBKBIRYDS-FNORWQNLSA-N
MW420.58 g/mol
LogP7.71
Rot. Bonds9

About 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene

1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene (PubChem CID 20816615) has the molecular formula C26H38F2O2 and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
PubChem CID20816615
Molecular FormulaC26H38F2O2
Molecular Weight420.58 g/mol
Exact Mass420.28
IUPAC Name1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
SMILESCCCC1CCC(C2CCC(/C=C/COc3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H38F2O2/c1-3-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)7-5-18-30-24-17-16-23(29-4-2)25(27)26(24)28/h5,7,16-17,19-22H,3-4,6,8-15,18H2,1-2H3/b7-5+
InChIKeyMXLHYHBKBIRYDS-FNORWQNLSA-N
XLogP7.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 57.71
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

2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
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
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
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
CID 57031515
1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene
CID 59049009
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
1-[(E)-but-2-enoxy]-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorobenzene;1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene;1-butyl-4-(4-propylcyclohexyl)cyclohexane;1-[(4-ethenylcyclohexyl)methoxy]-2,3-difluoro-4-prop-2-enoxybenzene;1-ethoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-ethyl-4-(4-pentylcyclohexyl)cyclohexane;1-propyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 160988034
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967582
1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886065
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene (CID 20816615) is 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene is CCCC1CCC(C2CCC(/C=C/COc3ccc(OCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene?
The InChIKey is MXLHYHBKBIRYDS-FNORWQNLSA-N. The full InChI is InChI=1S/C26H38F2O2/c1-3-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)7-5-18-30-24-17-16-23(29-4-2)25(27)26(24)28/h5,7,16-17,19-22H,3-4,6,8-15,18H2,1-2H3/b7-5+.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene?
1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene has a molecular weight of 420.58 g/mol, XLogP of 7.71, 9 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-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene is sourced from PubChem (CID 20816615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).