5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane

C27H24F4O2 — CID 58535777

IUPAC5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)cc4)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C27H24F4O2/c1-3-16-5-14-23(33-15-16)22-13-12-21(26(30)27(22)31)20-11-10-19(24(28)25(20)29)17-6-8-18(9-7-17)32-4-2/h3,6-13,16,23H,1,4-5,14-15H2,2H3
InChIKeyDSTMMPOBGIEPCR-UHFFFAOYSA-N
MW456.48 g/mol
LogP7.63
Rot. Bonds6

About 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane

5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane (PubChem CID 58535777) has the molecular formula C27H24F4O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

Compound Name5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
PubChem CID58535777
Molecular FormulaC27H24F4O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)cc4)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C27H24F4O2/c1-3-16-5-14-23(33-15-16)22-13-12-21(26(30)27(22)31)20-11-10-19(24(28)25(20)29)17-6-8-18(9-7-17)32-4-2/h3,6-13,16,23H,1,4-5,14-15H2,2H3
InChIKeyDSTMMPOBGIEPCR-UHFFFAOYSA-N
XLogP7.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 57.63
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-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735388
2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-ethenyloxane
CID 126765069
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
CID 58535444
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 58535468
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyloxane
CID 77344154

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?
The IUPAC name of 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane (CID 58535777) is 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane.
What is the SMILES notation for 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?
The canonical SMILES for 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)cc4)c(F)c3F)c(F)c2F)OC1.
What is the InChIKey of 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?
The InChIKey is DSTMMPOBGIEPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O2/c1-3-16-5-14-23(33-15-16)22-13-12-21(26(30)27(22)31)20-11-10-19(24(28)25(20)29)17-6-8-18(9-7-17)32-4-2/h3,6-13,16,23H,1,4-5,14-15H2,2H3.
What are the key properties of 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?
5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane has a molecular weight of 456.48 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 58535777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).