1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene

C22H32F2O2 — CID 54015791

IUPAC1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene
SMILESCCCCCCCOC1CCC(C=Cc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C22H32F2O2/c1-2-3-4-5-6-17-25-20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)26-22(23)24/h7-8,11-12,15-16,18,20,22H,2-6,9-10,13-14,17H2,1H3
InChIKeyKVNMCLCJFWLOPY-UHFFFAOYSA-N
MW366.49 g/mol
LogP6.85
Rot. Bonds11

About 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene

1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene (PubChem CID 54015791) has the molecular formula C22H32F2O2 and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene
PubChem CID54015791
Molecular FormulaC22H32F2O2
Molecular Weight366.49 g/mol
Exact Mass366.24
IUPAC Name1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene
SMILESCCCCCCCOC1CCC(C=Cc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C22H32F2O2/c1-2-3-4-5-6-17-25-20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)26-22(23)24/h7-8,11-12,15-16,18,20,22H,2-6,9-10,13-14,17H2,1H3
InChIKeyKVNMCLCJFWLOPY-UHFFFAOYSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene
CID 54331171
1-[2-(4-butoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene
CID 54255138
2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865676
heptoxycyclopropane
CID 54099544
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-[(Z)-2-(4-fluoro-4-pentylcyclohexyl)ethenyl]-4-methoxybenzene
CID 67899019
1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414741
2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene
CID 90049197
1-hexoxy-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19380514
2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]piperidine
CID 113443105

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene (CID 54015791) is 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene is CCCCCCCOC1CCC(C=Cc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene?
The InChIKey is KVNMCLCJFWLOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O2/c1-2-3-4-5-6-17-25-20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)26-22(23)24/h7-8,11-12,15-16,18,20,22H,2-6,9-10,13-14,17H2,1H3.
What are the key properties of 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene?
1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene has a molecular weight of 366.49 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[2-(4-heptoxycyclohexyl)ethenyl]benzene is sourced from PubChem (CID 54015791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).