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

C25H38F2O2 — CID 54331171

IUPAC1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene
SMILESCCCCCCCCCCOC1CCC(C=Cc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C25H38F2O2/c1-2-3-4-5-6-7-8-9-20-28-23-16-12-21(13-17-23)10-11-22-14-18-24(19-15-22)29-25(26)27/h10-11,14-15,18-19,21,23,25H,2-9,12-13,16-17,20H2,1H3
InChIKeySYLNLYSRJBZEFD-UHFFFAOYSA-N
MW408.57 g/mol
LogP8.02
Rot. Bonds14

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

1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene (PubChem CID 54331171) has the molecular formula C25H38F2O2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene.

Molecular Properties

Compound Name1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene
PubChem CID54331171
Molecular FormulaC25H38F2O2
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene
SMILESCCCCCCCCCCOC1CCC(C=Cc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C25H38F2O2/c1-2-3-4-5-6-7-8-9-20-28-23-16-12-21(13-17-23)10-11-22-14-18-24(19-15-22)29-25(26)27/h10-11,14-15,18-19,21,23,25H,2-9,12-13,16-17,20H2,1H3
InChIKeySYLNLYSRJBZEFD-UHFFFAOYSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 58.02
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene?
The IUPAC name of 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene (CID 54331171) is 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene.
What is the SMILES notation for 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene?
The canonical SMILES for 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene is CCCCCCCCCCOC1CCC(C=Cc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene?
The InChIKey is SYLNLYSRJBZEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2O2/c1-2-3-4-5-6-7-8-9-20-28-23-16-12-21(13-17-23)10-11-22-14-18-24(19-15-22)29-25(26)27/h10-11,14-15,18-19,21,23,25H,2-9,12-13,16-17,20H2,1H3.
What are the key properties of 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene?
1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene has a molecular weight of 408.57 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-decoxycyclohexyl)ethenyl]-4-(difluoromethoxy)benzene is sourced from PubChem (CID 54331171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).