2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane

C26H32F2O2 — CID 67968530

IUPAC2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane
SMILESCCCc1ccc(C2CCC(C3CCC(c4ccc(C)c(F)c4F)CO3)OC2)cc1
InChIInChI=1S/C26H32F2O2/c1-3-4-18-6-8-19(9-7-18)20-10-13-23(29-15-20)24-14-11-21(16-30-24)22-12-5-17(2)25(27)26(22)28/h5-9,12,20-21,23-24H,3-4,10-11,13-16H2,1-2H3
InChIKeyVPGSBPCGQZYAOA-UHFFFAOYSA-N
MW414.54 g/mol
LogP6.45
Rot. Bonds5

About 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane

2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane (PubChem CID 67968530) has the molecular formula C26H32F2O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane.

Molecular Properties

Compound Name2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane
PubChem CID67968530
Molecular FormulaC26H32F2O2
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane
SMILESCCCc1ccc(C2CCC(C3CCC(c4ccc(C)c(F)c4F)CO3)OC2)cc1
InChIInChI=1S/C26H32F2O2/c1-3-4-18-6-8-19(9-7-18)20-10-13-23(29-15-20)24-14-11-21(16-30-24)22-12-5-17(2)25(27)26(22)28/h5-9,12,20-21,23-24H,3-4,10-11,13-16H2,1-2H3
InChIKeyVPGSBPCGQZYAOA-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane?
The IUPAC name of 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane (CID 67968530) is 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane.
What is the SMILES notation for 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane?
The canonical SMILES for 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane is CCCc1ccc(C2CCC(C3CCC(c4ccc(C)c(F)c4F)CO3)OC2)cc1.
What is the InChIKey of 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane?
The InChIKey is VPGSBPCGQZYAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O2/c1-3-4-18-6-8-19(9-7-18)20-10-13-23(29-15-20)24-14-11-21(16-30-24)22-12-5-17(2)25(27)26(22)28/h5-9,12,20-21,23-24H,3-4,10-11,13-16H2,1-2H3.
What are the key properties of 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane?
2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane has a molecular weight of 414.54 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane is sourced from PubChem (CID 67968530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).