1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene

C28H38F2O2 — CID 166919685

IUPAC1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene
SMILESFc1c(OCC2=CCC(C3CCC(CCC4CC4)CC3)CC2)ccc(OCC2CC2)c1F
InChIInChI=1S/C28H38F2O2/c29-27-25(31-17-21-5-6-21)15-16-26(28(27)30)32-18-22-9-13-24(14-10-22)23-11-7-20(8-12-23)4-3-19-1-2-19/h9,15-16,19-21,23-24H,1-8,10-14,17-18H2
InChIKeyDXHJHJTYOLUHQT-UHFFFAOYSA-N
MW444.61 g/mol
LogP7.86
Rot. Bonds10

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

1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene (PubChem CID 166919685) has the molecular formula C28H38F2O2 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene
PubChem CID166919685
Molecular FormulaC28H38F2O2
Molecular Weight444.61 g/mol
Exact Mass444.28
IUPAC Name1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene
SMILESFc1c(OCC2=CCC(C3CCC(CCC4CC4)CC3)CC2)ccc(OCC2CC2)c1F
InChIInChI=1S/C28H38F2O2/c29-27-25(31-17-21-5-6-21)15-16-26(28(27)30)32-18-22-9-13-24(14-10-22)23-11-7-20(8-12-23)4-3-19-1-2-19/h9,15-16,19-21,23-24H,1-8,10-14,17-18H2
InChIKeyDXHJHJTYOLUHQT-UHFFFAOYSA-N
XLogP7.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene
CID 169258990
[4-[[4-(4-cyclopropylcyclohexyl)cyclohexen-1-yl]methoxy]-2,3-difluorophenyl] hypochlorite
CID 176948903
1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 177267203
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
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
CID 160962445
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene?
The IUPAC name of 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene (CID 166919685) is 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene is Fc1c(OCC2=CCC(C3CCC(CCC4CC4)CC3)CC2)ccc(OCC2CC2)c1F.
What is the InChIKey of 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene?
The InChIKey is DXHJHJTYOLUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O2/c29-27-25(31-17-21-5-6-21)15-16-26(28(27)30)32-18-22-9-13-24(14-10-22)23-11-7-20(8-12-23)4-3-19-1-2-19/h9,15-16,19-21,23-24H,1-8,10-14,17-18H2.
What are the key properties of 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene?
1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene has a molecular weight of 444.61 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-4-(cyclopropylmethoxy)-2,3-difluorobenzene is sourced from PubChem (CID 166919685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).