2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane

C30H36F4O3 — CID 58535464

IUPAC2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane
SMILESC=CCCC1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1
InChIInChI=1S/C30H36F4O3/c1-3-5-6-21-10-7-19(17-36-21)8-11-22-12-9-20(18-37-22)23-13-14-24(28(32)27(23)31)25-15-16-26(35-4-2)30(34)29(25)33/h3,13-16,19-22H,1,4-12,17-18H2,2H3
InChIKeyZUSUUEPHRRCBDX-UHFFFAOYSA-N
MW520.61 g/mol
LogP8.11
Rot. Bonds10

About 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane

2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane (PubChem CID 58535464) has the molecular formula C30H36F4O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane.

Molecular Properties

Compound Name2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane
PubChem CID58535464
Molecular FormulaC30H36F4O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane
SMILESC=CCCC1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1
InChIInChI=1S/C30H36F4O3/c1-3-5-6-21-10-7-19(17-36-21)8-11-22-12-9-20(18-37-22)23-13-14-24(28(32)27(23)31)25-15-16-26(35-4-2)30(34)29(25)33/h3,13-16,19-22H,1,4-12,17-18H2,2H3
InChIKeyZUSUUEPHRRCBDX-UHFFFAOYSA-N
XLogP8.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane?
The IUPAC name of 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane (CID 58535464) is 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane.
What is the SMILES notation for 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane?
The canonical SMILES for 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane is C=CCCC1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1.
What is the InChIKey of 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane?
The InChIKey is ZUSUUEPHRRCBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O3/c1-3-5-6-21-10-7-19(17-36-21)8-11-22-12-9-20(18-37-22)23-13-14-24(28(32)27(23)31)25-15-16-26(35-4-2)30(34)29(25)33/h3,13-16,19-22H,1,4-12,17-18H2,2H3.
What are the key properties of 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane?
2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane has a molecular weight of 520.61 g/mol, XLogP of 8.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]ethyl]oxane is sourced from PubChem (CID 58535464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).