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

C21H28F2O2 — CID 58021302

IUPAC2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)OC1
InChIInChI=1S/C21H28F2O2/c1-3-4-14-5-11-18(25-13-14)16-8-6-15(7-9-16)17-10-12-19(24-2)21(23)20(17)22/h3-4,10,12,14-16,18H,5-9,11,13H2,1-2H3/b4-3+
InChIKeyRJLAIGILNHNFIC-ONEGZZNKSA-N
MW350.45 g/mol
LogP5.62
Rot. Bonds4

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

2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 58021302) has the molecular formula C21H28F2O2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
PubChem CID58021302
Molecular FormulaC21H28F2O2
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)OC1
InChIInChI=1S/C21H28F2O2/c1-3-4-14-5-11-18(25-13-14)16-8-6-15(7-9-16)17-10-12-19(24-2)21(23)20(17)22/h3-4,10,12,14-16,18H,5-9,11,13H2,1-2H3/b4-3+
InChIKeyRJLAIGILNHNFIC-ONEGZZNKSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.62
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

5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane
CID 58021332
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
2,3-difluoro-1-methanidyloxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;bis(vanadium)
CID 59523710
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
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-(2-methoxyethenyl)cyclohexyl]benzene
CID 141349611
2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20621725
5-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-2-pent-3-enyloxane
CID 90801005

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane?
The IUPAC name of 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane (CID 58021302) is 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(C2CCC(c3ccc(OC)c(F)c3F)CC2)OC1.
What is the InChIKey of 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane?
The InChIKey is RJLAIGILNHNFIC-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H28F2O2/c1-3-4-14-5-11-18(25-13-14)16-8-6-15(7-9-16)17-10-12-19(24-2)21(23)20(17)22/h3-4,10,12,14-16,18H,5-9,11,13H2,1-2H3/b4-3+.
What are the key properties of 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane?
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 350.45 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 58021302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).