2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane

C27H34F2O2 — CID 67968637

IUPAC2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(c3ccc(-c4ccc(CC)cc4)c(F)c3F)CO2)OC1
InChIInChI=1S/C27H34F2O2/c1-3-5-19-8-14-24(30-16-19)25-15-11-21(17-31-25)23-13-12-22(26(28)27(23)29)20-9-6-18(4-2)7-10-20/h6-7,9-10,12-13,19,21,24-25H,3-5,8,11,14-17H2,1-2H3
InChIKeyRPRTXQPOUYNROD-UHFFFAOYSA-N
MW428.56 g/mol
LogP7.05
Rot. Bonds6

About 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane

2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane (PubChem CID 67968637) has the molecular formula C27H34F2O2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane.

Molecular Properties

Compound Name2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
PubChem CID67968637
Molecular FormulaC27H34F2O2
Molecular Weight428.56 g/mol
Exact Mass428.25
IUPAC Name2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(c3ccc(-c4ccc(CC)cc4)c(F)c3F)CO2)OC1
InChIInChI=1S/C27H34F2O2/c1-3-5-19-8-14-24(30-16-19)25-15-11-21(17-31-25)23-13-12-22(26(28)27(23)29)20-9-6-18(4-2)7-10-20/h6-7,9-10,12-13,19,21,24-25H,3-5,8,11,14-17H2,1-2H3
InChIKeyRPRTXQPOUYNROD-UHFFFAOYSA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane?
The IUPAC name of 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane (CID 67968637) is 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane.
What is the SMILES notation for 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane?
The canonical SMILES for 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane is CCCC1CCC(C2CCC(c3ccc(-c4ccc(CC)cc4)c(F)c3F)CO2)OC1.
What is the InChIKey of 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane?
The InChIKey is RPRTXQPOUYNROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O2/c1-3-5-19-8-14-24(30-16-19)25-15-11-21(17-31-25)23-13-12-22(26(28)27(23)29)20-9-6-18(4-2)7-10-20/h6-7,9-10,12-13,19,21,24-25H,3-5,8,11,14-17H2,1-2H3.
What are the key properties of 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane?
2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane has a molecular weight of 428.56 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane is sourced from PubChem (CID 67968637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).