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

C25H29NO2S — CID 56642311

IUPAC4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine
SMILESCCCCCCCCc1sc(-c2ccnc(-c3ccccc3)c2)c2c1OCCO2
InChIInChI=1S/C25H29NO2S/c1-2-3-4-5-6-10-13-22-23-24(28-17-16-27-23)25(29-22)20-14-15-26-21(18-20)19-11-8-7-9-12-19/h7-9,11-12,14-15,18H,2-6,10,13,16-17H2,1H3
InChIKeyWPGLSWCIWTUHTI-UHFFFAOYSA-N
MW407.58 g/mol
LogP7.15
Rot. Bonds9

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

4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine (PubChem CID 56642311) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine.

Molecular Properties

Compound Name4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine
PubChem CID56642311
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Name4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine
SMILESCCCCCCCCc1sc(-c2ccnc(-c3ccccc3)c2)c2c1OCCO2
InChIInChI=1S/C25H29NO2S/c1-2-3-4-5-6-10-13-22-23-24(28-17-16-27-23)25(29-22)20-14-15-26-21(18-20)19-11-8-7-9-12-19/h7-9,11-12,14-15,18H,2-6,10,13,16-17H2,1H3
InChIKeyWPGLSWCIWTUHTI-UHFFFAOYSA-N
XLogP7.15
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 57.15
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 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine?
The IUPAC name of 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine (CID 56642311) is 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine.
What is the SMILES notation for 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine?
The canonical SMILES for 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine is CCCCCCCCc1sc(-c2ccnc(-c3ccccc3)c2)c2c1OCCO2.
What is the InChIKey of 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine?
The InChIKey is WPGLSWCIWTUHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-2-3-4-5-6-10-13-22-23-24(28-17-16-27-23)25(29-22)20-14-15-26-21(18-20)19-11-8-7-9-12-19/h7-9,11-12,14-15,18H,2-6,10,13,16-17H2,1H3.
What are the key properties of 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine?
4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine has a molecular weight of 407.58 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine is sourced from PubChem (CID 56642311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).