5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane

C27H34F2O3 — CID 67968459

IUPAC5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane
SMILESCCCc1ccc(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)CO2)cc1
InChIInChI=1S/C27H34F2O3/c1-3-5-18-6-8-19(9-7-18)23-14-11-21(17-32-23)24-13-10-20(16-31-24)22-12-15-25(30-4-2)27(29)26(22)28/h6-9,12,15,20-21,23-24H,3-5,10-11,13-14,16-17H2,1-2H3
InChIKeyWLZAXFIMSJVWJL-UHFFFAOYSA-N
MW444.56 g/mol
LogP6.75
Rot. Bonds7

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

5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane (PubChem CID 67968459) has the molecular formula C27H34F2O3 and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane.

Molecular Properties

Compound Name5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane
PubChem CID67968459
Molecular FormulaC27H34F2O3
Molecular Weight444.56 g/mol
Exact Mass444.25
IUPAC Name5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane
SMILESCCCc1ccc(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)CO2)cc1
InChIInChI=1S/C27H34F2O3/c1-3-5-18-6-8-19(9-7-18)23-14-11-21(17-32-23)24-13-10-20(16-31-24)22-12-15-25(30-4-2)27(29)26(22)28/h6-9,12,15,20-21,23-24H,3-5,10-11,13-14,16-17H2,1-2H3
InChIKeyWLZAXFIMSJVWJL-UHFFFAOYSA-N
XLogP6.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane?
The IUPAC name of 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane (CID 67968459) is 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane.
What is the SMILES notation for 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane?
The canonical SMILES for 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane is CCCc1ccc(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)CO2)cc1.
What is the InChIKey of 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane?
The InChIKey is WLZAXFIMSJVWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O3/c1-3-5-18-6-8-19(9-7-18)23-14-11-21(17-32-23)24-13-10-20(16-31-24)22-12-15-25(30-4-2)27(29)26(22)28/h6-9,12,15,20-21,23-24H,3-5,10-11,13-14,16-17H2,1-2H3.
What are the key properties of 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane?
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane has a molecular weight of 444.56 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-propylphenyl)oxan-3-yl]oxane is sourced from PubChem (CID 67968459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).