5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane

C29H36F4O3 — CID 58535682

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane
SMILESCCCC1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1
InChIInChI=1S/C29H36F4O3/c1-3-5-20-9-6-18(16-35-20)7-10-21-11-8-19(17-36-21)22-12-13-23(27(31)26(22)30)24-14-15-25(34-4-2)29(33)28(24)32/h12-15,18-21H,3-11,16-17H2,1-2H3
InChIKeyJORQITZQIBEDMK-UHFFFAOYSA-N
MW508.60 g/mol
LogP7.95
Rot. Bonds9

About 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane

5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane (PubChem CID 58535682) has the molecular formula C29H36F4O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane
PubChem CID58535682
Molecular FormulaC29H36F4O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane
SMILESCCCC1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1
InChIInChI=1S/C29H36F4O3/c1-3-5-20-9-6-18(16-35-20)7-10-21-11-8-19(17-36-21)22-12-13-23(27(31)26(22)30)24-14-15-25(34-4-2)29(33)28(24)32/h12-15,18-21H,3-11,16-17H2,1-2H3
InChIKeyJORQITZQIBEDMK-UHFFFAOYSA-N
XLogP7.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane (CID 58535682) is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane is CCCC1CCC(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane?
The InChIKey is JORQITZQIBEDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4O3/c1-3-5-20-9-6-18(16-35-20)7-10-21-11-8-19(17-36-21)22-12-13-23(27(31)26(22)30)24-14-15-25(34-4-2)29(33)28(24)32/h12-15,18-21H,3-11,16-17H2,1-2H3.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane?
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane has a molecular weight of 508.60 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-(6-propyloxan-3-yl)ethyl]oxane is sourced from PubChem (CID 58535682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).