5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine

C28H31F2NO — CID 67968642

IUPAC5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine
SMILESCCCc1ccc(-c2ccc(C3CCC(c4ccc(CCC)nc4)OC3)c(F)c2F)cc1
InChIInChI=1S/C28H31F2NO/c1-3-5-19-7-9-20(10-8-19)24-14-15-25(28(30)27(24)29)22-12-16-26(32-18-22)21-11-13-23(6-4-2)31-17-21/h7-11,13-15,17,22,26H,3-6,12,16,18H2,1-2H3
InChIKeySIJLGYJGBZVELL-UHFFFAOYSA-N
MW435.56 g/mol
LogP7.57
Rot. Bonds7

About 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine

5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine (PubChem CID 67968642) has the molecular formula C28H31F2NO and a molecular weight of 435.56 g/mol. Its IUPAC name is 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine.

Molecular Properties

Compound Name5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine
PubChem CID67968642
Molecular FormulaC28H31F2NO
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine
SMILESCCCc1ccc(-c2ccc(C3CCC(c4ccc(CCC)nc4)OC3)c(F)c2F)cc1
InChIInChI=1S/C28H31F2NO/c1-3-5-19-7-9-20(10-8-19)24-14-15-25(28(30)27(24)29)22-12-16-26(32-18-22)21-11-13-23(6-4-2)31-17-21/h7-11,13-15,17,22,26H,3-6,12,16,18H2,1-2H3
InChIKeySIJLGYJGBZVELL-UHFFFAOYSA-N
XLogP7.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine?
The IUPAC name of 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine (CID 67968642) is 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine.
What is the SMILES notation for 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine?
The canonical SMILES for 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine is CCCc1ccc(-c2ccc(C3CCC(c4ccc(CCC)nc4)OC3)c(F)c2F)cc1.
What is the InChIKey of 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine?
The InChIKey is SIJLGYJGBZVELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO/c1-3-5-19-7-9-20(10-8-19)24-14-15-25(28(30)27(24)29)22-12-16-26(32-18-22)21-11-13-23(6-4-2)31-17-21/h7-11,13-15,17,22,26H,3-6,12,16,18H2,1-2H3.
What are the key properties of 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine?
5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine has a molecular weight of 435.56 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,3-difluoro-4-(4-propylphenyl)phenyl]oxan-2-yl]-2-propylpyridine is sourced from PubChem (CID 67968642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).