2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine

C22H27F2NO2 — CID 19812576

IUPAC2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCCCC1COC(c2ccc(-c3ccc(F)c(F)c3)nc2)OC1
InChIInChI=1S/C22H27F2NO2/c1-2-3-4-5-6-7-16-14-26-22(27-15-16)18-9-11-21(25-13-18)17-8-10-19(23)20(24)12-17/h8-13,16,22H,2-7,14-15H2,1H3
InChIKeyIPAPFQBPDDUPTO-UHFFFAOYSA-N
MW375.46 g/mol
LogP6.05
Rot. Bonds8

About 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine

2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine (PubChem CID 19812576) has the molecular formula C22H27F2NO2 and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine
PubChem CID19812576
Molecular FormulaC22H27F2NO2
Molecular Weight375.46 g/mol
Exact Mass375.20
IUPAC Name2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCCCC1COC(c2ccc(-c3ccc(F)c(F)c3)nc2)OC1
InChIInChI=1S/C22H27F2NO2/c1-2-3-4-5-6-7-16-14-26-22(27-15-16)18-9-11-21(25-13-18)17-8-10-19(23)20(24)12-17/h8-13,16,22H,2-7,14-15H2,1H3
InChIKeyIPAPFQBPDDUPTO-UHFFFAOYSA-N
XLogP6.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine (CID 19812576) is 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine is CCCCCCCC1COC(c2ccc(-c3ccc(F)c(F)c3)nc2)OC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine?
The InChIKey is IPAPFQBPDDUPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO2/c1-2-3-4-5-6-7-16-14-26-22(27-15-16)18-9-11-21(25-13-18)17-8-10-19(23)20(24)12-17/h8-13,16,22H,2-7,14-15H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine?
2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine has a molecular weight of 375.46 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-(5-heptyl-1,3-dioxan-2-yl)pyridine is sourced from PubChem (CID 19812576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).