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

C31H46F2O — CID 154607351

IUPAC1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
SMILESCCCC1CCC(/C=C/C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C31H46F2O/c1-3-5-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-20-21-29(34-4-2)31(33)30(28)32/h10-11,20-27H,3-9,12-19H2,1-2H3/b11-10+
InChIKeyRBENUERDCAIAAH-ZHACJKMWSA-N
MW472.70 g/mol
LogP9.61
Rot. Bonds8

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

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 154607351) has the molecular formula C31H46F2O and a molecular weight of 472.70 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
PubChem CID154607351
Molecular FormulaC31H46F2O
Molecular Weight472.70 g/mol
Exact Mass472.35
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
SMILESCCCC1CCC(/C=C/C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C31H46F2O/c1-3-5-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-20-21-29(34-4-2)31(33)30(28)32/h10-11,20-27H,3-9,12-19H2,1-2H3/b11-10+
InChIKeyRBENUERDCAIAAH-ZHACJKMWSA-N
XLogP9.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 59.61
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-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 20816615
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
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-(1,1,2,2,2-pentadeuterioethoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 142671423
1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[(Z)-2-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]benzene;1-ethoxy-2,3-difluoro-4-[(Z)-2-fluoro-2-(4-propylcyclohexyl)ethenyl]benzene;1-ethoxy-2,3-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 158045404
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene (CID 154607351) is 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene is CCCC1CCC(/C=C/C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is RBENUERDCAIAAH-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H46F2O/c1-3-5-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-20-21-29(34-4-2)31(33)30(28)32/h10-11,20-27H,3-9,12-19H2,1-2H3/b11-10+.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene?
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 472.70 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 154607351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).