5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane

C22H30F2O2 — CID 58021332

IUPAC5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane
SMILESCC/C=C/C1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)OC1
InChIInChI=1S/C22H30F2O2/c1-3-4-5-15-6-12-19(26-14-15)17-9-7-16(8-10-17)18-11-13-20(25-2)22(24)21(18)23/h4-5,11,13,15-17,19H,3,6-10,12,14H2,1-2H3/b5-4+
InChIKeyBDOISZJDIIWQDC-SNAWJCMRSA-N
MW364.48 g/mol
LogP6.01
Rot. Bonds5

About 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane

5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane (PubChem CID 58021332) has the molecular formula C22H30F2O2 and a molecular weight of 364.48 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane
PubChem CID58021332
Molecular FormulaC22H30F2O2
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane
SMILESCC/C=C/C1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)OC1
InChIInChI=1S/C22H30F2O2/c1-3-4-5-15-6-12-19(26-14-15)17-9-7-16(8-10-17)18-11-13-20(25-2)22(24)21(18)23/h4-5,11,13,15-17,19H,3,6-10,12,14H2,1-2H3/b5-4+
InChIKeyBDOISZJDIIWQDC-SNAWJCMRSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 56.01
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

2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 58021302
2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20621725
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 77417322
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
2,3-difluoro-1-methoxy-4-[4-(2-methoxyethenyl)cyclohexyl]benzene
CID 141349611
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane?
The IUPAC name of 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane (CID 58021332) is 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane.
What is the SMILES notation for 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane?
The canonical SMILES for 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane is CC/C=C/C1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)OC1.
What is the InChIKey of 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane?
The InChIKey is BDOISZJDIIWQDC-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H30F2O2/c1-3-4-5-15-6-12-19(26-14-15)17-9-7-16(8-10-17)18-11-13-20(25-2)22(24)21(18)23/h4-5,11,13,15-17,19H,3,6-10,12,14H2,1-2H3/b5-4+.
What are the key properties of 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane?
5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane has a molecular weight of 364.48 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane is sourced from PubChem (CID 58021332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).