2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine

C28H39NO3 — CID 19050316

IUPAC2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
SMILESCCCCCCCC1Oc2ccc(-c3ccc(OCCCCCCC4CC4)nc3)cc2O1
InChIInChI=1S/C28H39NO3/c1-2-3-4-5-9-12-28-31-25-17-15-23(20-26(25)32-28)24-16-18-27(29-21-24)30-19-10-7-6-8-11-22-13-14-22/h15-18,20-22,28H,2-14,19H2,1H3
InChIKeyWJPMRBALAKRGQW-UHFFFAOYSA-N
MW437.62 g/mol
LogP7.95
Rot. Bonds15

About 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine

2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine (PubChem CID 19050316) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine.

Molecular Properties

Compound Name2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
PubChem CID19050316
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
SMILESCCCCCCCC1Oc2ccc(-c3ccc(OCCCCCCC4CC4)nc3)cc2O1
InChIInChI=1S/C28H39NO3/c1-2-3-4-5-9-12-28-31-25-17-15-23(20-26(25)32-28)24-16-18-27(29-21-24)30-19-10-7-6-8-11-22-13-14-22/h15-18,20-22,28H,2-14,19H2,1H3
InChIKeyWJPMRBALAKRGQW-UHFFFAOYSA-N
XLogP7.95
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 57.95
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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Related Compounds

2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050328
CID 19050471
CID 19050471
5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine
CID 19050274
2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
CID 19050398
CID 19050334
CID 19050334
2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine
CID 67802133
CID 19050258
CID 19050258
2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine
CID 19859736
5-(4-ethylphenyl)-2-pentoxypyridine
CID 138716515
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine?
The IUPAC name of 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine (CID 19050316) is 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine.
What is the SMILES notation for 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine?
The canonical SMILES for 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine is CCCCCCCC1Oc2ccc(-c3ccc(OCCCCCCC4CC4)nc3)cc2O1.
What is the InChIKey of 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine?
The InChIKey is WJPMRBALAKRGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO3/c1-2-3-4-5-9-12-28-31-25-17-15-23(20-26(25)32-28)24-16-18-27(29-21-24)30-19-10-7-6-8-11-22-13-14-22/h15-18,20-22,28H,2-14,19H2,1H3.
What are the key properties of 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine?
2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine has a molecular weight of 437.62 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine is sourced from PubChem (CID 19050316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).