1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene

C29H40F2O2 — CID 169258990

IUPAC1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene
SMILESFc1c(OCC2=CCC(C3CCC(CC4CC4)CC3)CC2)ccc(OCC2CCCC2)c1F
InChIInChI=1S/C29H40F2O2/c30-28-26(32-18-22-3-1-2-4-22)15-16-27(29(28)31)33-19-23-9-13-25(14-10-23)24-11-7-21(8-12-24)17-20-5-6-20/h9,15-16,20-22,24-25H,1-8,10-14,17-19H2
InChIKeyDYOSGESYGHCKKF-UHFFFAOYSA-N
MW458.63 g/mol
LogP8.25
Rot. Bonds9

About 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene

1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene (PubChem CID 169258990) has the molecular formula C29H40F2O2 and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene
PubChem CID169258990
Molecular FormulaC29H40F2O2
Molecular Weight458.63 g/mol
Exact Mass458.30
IUPAC Name1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene
SMILESFc1c(OCC2=CCC(C3CCC(CC4CC4)CC3)CC2)ccc(OCC2CCCC2)c1F
InChIInChI=1S/C29H40F2O2/c30-28-26(32-18-22-3-1-2-4-22)15-16-27(29(28)31)33-19-23-9-13-25(14-10-23)24-11-7-21(8-12-24)17-20-5-6-20/h9,15-16,20-22,24-25H,1-8,10-14,17-19H2
InChIKeyDYOSGESYGHCKKF-UHFFFAOYSA-N
XLogP8.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene with MolForge

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Related Compounds

1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene
CID 166919685
1-[[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluoro-4-methylbenzene
CID 170196996
1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene
CID 169258986
1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 177267203
[4-[[4-(4-cyclopropylcyclohexyl)cyclohexen-1-yl]methoxy]-2,3-difluorophenyl] hypochlorite
CID 176948903
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methoxybenzene
CID 170390824
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
1-(cyclobutylmethoxy)-4-cyclopropyloxy-2,3-difluorobenzene
CID 153282322
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]propan-1-ol
CID 88893818
2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene
CID 177267198

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene?
The IUPAC name of 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene (CID 169258990) is 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene is Fc1c(OCC2=CCC(C3CCC(CC4CC4)CC3)CC2)ccc(OCC2CCCC2)c1F.
What is the InChIKey of 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene?
The InChIKey is DYOSGESYGHCKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2O2/c30-28-26(32-18-22-3-1-2-4-22)15-16-27(29(28)31)33-19-23-9-13-25(14-10-23)24-11-7-21(8-12-24)17-20-5-6-20/h9,15-16,20-22,24-25H,1-8,10-14,17-19H2.
What are the key properties of 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene?
1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene has a molecular weight of 458.63 g/mol, XLogP of 8.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene is sourced from PubChem (CID 169258990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).