2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine

C25H27F2NO2S — CID 56642312

IUPAC2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
SMILESCCCCCCCCc1sc(-c2ccnc(-c3ccc(F)cc3F)c2)c2c1OCCO2
InChIInChI=1S/C25H27F2NO2S/c1-2-3-4-5-6-7-8-22-23-24(30-14-13-29-23)25(31-22)17-11-12-28-21(15-17)19-10-9-18(26)16-20(19)27/h9-12,15-16H,2-8,13-14H2,1H3
InChIKeyOAPJKDXFHCBXMY-UHFFFAOYSA-N
MW443.56 g/mol
LogP7.43
Rot. Bonds9

About 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine

2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine (PubChem CID 56642312) has the molecular formula C25H27F2NO2S and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
PubChem CID56642312
Molecular FormulaC25H27F2NO2S
Molecular Weight443.56 g/mol
Exact Mass443.17
IUPAC Name2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
SMILESCCCCCCCCc1sc(-c2ccnc(-c3ccc(F)cc3F)c2)c2c1OCCO2
InChIInChI=1S/C25H27F2NO2S/c1-2-3-4-5-6-7-8-22-23-24(30-14-13-29-23)25(31-22)17-11-12-28-21(15-17)19-10-9-18(26)16-20(19)27/h9-12,15-16H,2-8,13-14H2,1H3
InChIKeyOAPJKDXFHCBXMY-UHFFFAOYSA-N
XLogP7.43
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine?
The IUPAC name of 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine (CID 56642312) is 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine is CCCCCCCCc1sc(-c2ccnc(-c3ccc(F)cc3F)c2)c2c1OCCO2.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine?
The InChIKey is OAPJKDXFHCBXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO2S/c1-2-3-4-5-6-7-8-22-23-24(30-14-13-29-23)25(31-22)17-11-12-28-21(15-17)19-10-9-18(26)16-20(19)27/h9-12,15-16H,2-8,13-14H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine?
2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine has a molecular weight of 443.56 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine is sourced from PubChem (CID 56642312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).