1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene

C28H38F2O2 — CID 169258986

IUPAC1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene
SMILESC/C=C/C1CCC(C2CC=C(COc3ccc(OCC4CCCC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H38F2O2/c1-2-5-20-8-12-23(13-9-20)24-14-10-22(11-15-24)19-32-26-17-16-25(27(29)28(26)30)31-18-21-6-3-4-7-21/h2,5,10,16-17,20-21,23-24H,3-4,6-9,11-15,18-19H2,1H3/b5-2+
InChIKeyQEUOMKJNJYIKFC-GORDUTHDSA-N
MW444.61 g/mol
LogP8.02
Rot. Bonds8

About 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene

1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene (PubChem CID 169258986) has the molecular formula C28H38F2O2 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene.

Molecular Properties

Compound Name1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene
PubChem CID169258986
Molecular FormulaC28H38F2O2
Molecular Weight444.61 g/mol
Exact Mass444.28
IUPAC Name1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene
SMILESC/C=C/C1CCC(C2CC=C(COc3ccc(OCC4CCCC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H38F2O2/c1-2-5-20-8-12-23(13-9-20)24-14-10-22(11-15-24)19-32-26-17-16-25(27(29)28(26)30)31-18-21-6-3-4-7-21/h2,5,10,16-17,20-21,23-24H,3-4,6-9,11-15,18-19H2,1H3/b5-2+
InChIKeyQEUOMKJNJYIKFC-GORDUTHDSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 58.02
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

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-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 177267203
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
1-[[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluoro-4-methylbenzene
CID 170196996
[4-[[4-(4-cyclopropylcyclohexyl)cyclohexen-1-yl]methoxy]-2,3-difluorophenyl] hypochlorite
CID 176948903
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440385
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440427
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345698
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345703

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene?
The IUPAC name of 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene (CID 169258986) is 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene.
What is the SMILES notation for 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene?
The canonical SMILES for 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene is C/C=C/C1CCC(C2CC=C(COc3ccc(OCC4CCCC4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene?
The InChIKey is QEUOMKJNJYIKFC-GORDUTHDSA-N. The full InChI is InChI=1S/C28H38F2O2/c1-2-5-20-8-12-23(13-9-20)24-14-10-22(11-15-24)19-32-26-17-16-25(27(29)28(26)30)31-18-21-6-3-4-7-21/h2,5,10,16-17,20-21,23-24H,3-4,6-9,11-15,18-19H2,1H3/b5-2+.
What are the key properties of 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene?
1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene has a molecular weight of 444.61 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethoxy)-2,3-difluoro-4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]methoxy]benzene is sourced from PubChem (CID 169258986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).