1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene

C26H36F2O2 — CID 177267203

IUPAC1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(OCC2=CCC(C3CCC(C4CCCC4)CC3)CC2)c(F)c1F
InChIInChI=1S/C26H36F2O2/c1-2-29-23-15-16-24(26(28)25(23)27)30-17-18-7-9-20(10-8-18)22-13-11-21(12-14-22)19-5-3-4-6-19/h7,15-16,19-22H,2-6,8-14,17H2,1H3
InChIKeyVGSAQPQSIDCPGE-UHFFFAOYSA-N
MW418.57 g/mol
LogP7.47
Rot. Bonds7

About 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene

1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene (PubChem CID 177267203) has the molecular formula C26H36F2O2 and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene
PubChem CID177267203
Molecular FormulaC26H36F2O2
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(OCC2=CCC(C3CCC(C4CCCC4)CC3)CC2)c(F)c1F
InChIInChI=1S/C26H36F2O2/c1-2-29-23-15-16-24(26(28)25(23)27)30-17-18-7-9-20(10-8-18)22-13-11-21(12-14-22)19-5-3-4-6-19/h7,15-16,19-22H,2-6,8-14,17H2,1H3
InChIKeyVGSAQPQSIDCPGE-UHFFFAOYSA-N
XLogP7.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene with MolForge

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Related Compounds

[4-[[4-(4-cyclopropylcyclohexyl)cyclohexen-1-yl]methoxy]-2,3-difluorophenyl] hypochlorite
CID 176948903
1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene
CID 169258990
1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene
CID 166919685
1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene
CID 169258986
1-[[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluoro-4-methylbenzene
CID 170196996
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
CID 141281492
[6-ethoxy-2-fluoro-3-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phosphane
CID 166903499
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 118316610
1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol
CID 161097094
1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene
CID 77417175

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene (CID 177267203) is 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(OCC2=CCC(C3CCC(C4CCCC4)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is VGSAQPQSIDCPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O2/c1-2-29-23-15-16-24(26(28)25(23)27)30-17-18-7-9-20(10-8-18)22-13-11-21(12-14-22)19-5-3-4-6-19/h7,15-16,19-22H,2-6,8-14,17H2,1H3.
What are the key properties of 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene?
1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 418.57 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 177267203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).