5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane

C26H28F4O3 — CID 58535444

IUPAC5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
SMILESC=CC1CCC(c2ccc(-c3ccc(C4CCC(OCC)OC4)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C26H28F4O3/c1-3-15-5-11-21(32-13-15)20-10-9-19(25(29)26(20)30)18-8-7-17(23(27)24(18)28)16-6-12-22(31-4-2)33-14-16/h3,7-10,15-16,21-22H,1,4-6,11-14H2,2H3
InChIKeyDBMYEBPNJKVPRV-UHFFFAOYSA-N
MW464.50 g/mol
LogP6.82
Rot. Bonds6

About 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane

5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane (PubChem CID 58535444) has the molecular formula C26H28F4O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

Compound Name5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
PubChem CID58535444
Molecular FormulaC26H28F4O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Name5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
SMILESC=CC1CCC(c2ccc(-c3ccc(C4CCC(OCC)OC4)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C26H28F4O3/c1-3-15-5-11-21(32-13-15)20-10-9-19(25(29)26(20)30)18-8-7-17(23(27)24(18)28)16-6-12-22(31-4-2)33-14-16/h3,7-10,15-16,21-22H,1,4-6,11-14H2,2H3
InChIKeyDBMYEBPNJKVPRV-UHFFFAOYSA-N
XLogP6.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
CID 58535777
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765141
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-ethenyloxane
CID 126765069
2-(4-ethenyl-2-fluorophenyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
CID 58535466
5-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-2-ethoxyoxane
CID 58535308
5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane
CID 154607221
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-ethoxyoxane
CID 126764605
2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
CID 58535501
5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765420
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?
The IUPAC name of 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane (CID 58535444) is 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane.
What is the SMILES notation for 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?
The canonical SMILES for 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane is C=CC1CCC(c2ccc(-c3ccc(C4CCC(OCC)OC4)c(F)c3F)c(F)c2F)OC1.
What is the InChIKey of 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?
The InChIKey is DBMYEBPNJKVPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4O3/c1-3-15-5-11-21(32-13-15)20-10-9-19(25(29)26(20)30)18-8-7-17(23(27)24(18)28)16-6-12-22(31-4-2)33-14-16/h3,7-10,15-16,21-22H,1,4-6,11-14H2,2H3.
What are the key properties of 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?
5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane has a molecular weight of 464.50 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[4-[4-(6-ethoxyoxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 58535444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).