2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene

C28H36F2O — CID 123518812

IUPAC2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene
SMILESCCCCCC=COc1ccc(C2CCC(c3ccc(CCC)cc3)CC2)c(F)c1F
InChIInChI=1S/C28H36F2O/c1-3-5-6-7-8-20-31-26-19-18-25(27(29)28(26)30)24-16-14-23(15-17-24)22-12-10-21(9-4-2)11-13-22/h8,10-13,18-20,23-24H,3-7,9,14-17H2,1-2H3
InChIKeyOKPJJGKQCUJMMQ-UHFFFAOYSA-N
MW426.59 g/mol
LogP8.83
Rot. Bonds10

About 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene

2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene (PubChem CID 123518812) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene
PubChem CID123518812
Molecular FormulaC28H36F2O
Molecular Weight426.59 g/mol
Exact Mass426.27
IUPAC Name2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene
SMILESCCCCCC=COc1ccc(C2CCC(c3ccc(CCC)cc3)CC2)c(F)c1F
InChIInChI=1S/C28H36F2O/c1-3-5-6-7-8-20-31-26-19-18-25(27(29)28(26)30)24-16-14-23(15-17-24)22-12-10-21(9-4-2)11-13-22/h8,10-13,18-20,23-24H,3-7,9,14-17H2,1-2H3
InChIKeyOKPJJGKQCUJMMQ-UHFFFAOYSA-N
XLogP8.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene
CID 90161651
2,3-difluoro-1-propoxy-4-[4-[(E)-2-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]benzene
CID 154607073
2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene
CID 123196685
2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
CID 123809701
2,3-difluoro-1-pent-1-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123247924
1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
CID 154607293
1-but-1-enoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 123313096
1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 77417120
1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 77455324
2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene
CID 77417264
2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 77417322
1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123220405

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene?
The IUPAC name of 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene (CID 123518812) is 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene?
The canonical SMILES for 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene is CCCCCC=COc1ccc(C2CCC(c3ccc(CCC)cc3)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene?
The InChIKey is OKPJJGKQCUJMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O/c1-3-5-6-7-8-20-31-26-19-18-25(27(29)28(26)30)24-16-14-23(15-17-24)22-12-10-21(9-4-2)11-13-22/h8,10-13,18-20,23-24H,3-7,9,14-17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene?
2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene has a molecular weight of 426.59 g/mol, XLogP of 8.83, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-hept-1-enoxy-4-[4-(4-propylphenyl)cyclohexyl]benzene is sourced from PubChem (CID 123518812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).