2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene

C26H36F4O — CID 54007665

IUPAC2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCC=CCCC1CCC(C2CCC(CCc3cc(F)c(OC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H36F4O/c1-2-3-4-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-7-20-16-23(27)25(24(28)17-20)31-26(29)30/h2-3,16-19,21-22,26H,4-15H2,1H3
InChIKeyKQAWVFDLQSRVJG-UHFFFAOYSA-N
MW440.57 g/mol
LogP8.47
Rot. Bonds9

About 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene

2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 54007665) has the molecular formula C26H36F4O and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID54007665
Molecular FormulaC26H36F4O
Molecular Weight440.57 g/mol
Exact Mass440.27
IUPAC Name2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCC=CCCC1CCC(C2CCC(CCc3cc(F)c(OC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H36F4O/c1-2-3-4-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-7-20-16-23(27)25(24(28)17-20)31-26(29)30/h2-3,16-19,21-22,26H,4-15H2,1H3
InChIKeyKQAWVFDLQSRVJG-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
1,3-difluoro-5-[2-(4-pent-3-enylcyclohexyl)ethyl]-2-(trifluoromethoxy)benzene
CID 54261230
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-5-enylcyclohexyl)ethyl]benzene
CID 54220741
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-[(E)-oct-5-enyl]cyclohexyl]ethyl]benzene
CID 67589893
1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67589702
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene
CID 20653912
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67589841
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
CID 139873730
1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58698753

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene (CID 54007665) is 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene is CC=CCCC1CCC(C2CCC(CCc3cc(F)c(OC(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is KQAWVFDLQSRVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F4O/c1-2-3-4-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-7-20-16-23(27)25(24(28)17-20)31-26(29)30/h2-3,16-19,21-22,26H,4-15H2,1H3.
What are the key properties of 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene?
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 440.57 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 54007665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).