2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine

C32H29NO4 — CID 156500109

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine
SMILESCCCc1ccc(C#Cc2cc(OCc3ccccc3)cc(OCC3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C32H29NO4/c1-2-8-24-13-15-25(16-14-24)17-18-27-19-28(34-21-26-9-4-3-5-10-26)20-32(33-27)36-23-29-22-35-30-11-6-7-12-31(30)37-29/h3-7,9-16,19-20,29H,2,8,21-23H2,1H3
InChIKeyMTMUNMAGCSOAOM-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.23
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine (PubChem CID 156500109) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine
PubChem CID156500109
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine
SMILESCCCc1ccc(C#Cc2cc(OCc3ccccc3)cc(OCC3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C32H29NO4/c1-2-8-24-13-15-25(16-14-24)17-18-27-19-28(34-21-26-9-4-3-5-10-26)20-32(33-27)36-23-29-22-35-30-11-6-7-12-31(30)37-29/h3-7,9-16,19-20,29H,2,8,21-23H2,1H3
InChIKeyMTMUNMAGCSOAOM-UHFFFAOYSA-N
XLogP6.23
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine (CID 156500109) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine is CCCc1ccc(C#Cc2cc(OCc3ccccc3)cc(OCC3COc4ccccc4O3)n2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine?
The InChIKey is MTMUNMAGCSOAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-2-8-24-13-15-25(16-14-24)17-18-27-19-28(34-21-26-9-4-3-5-10-26)20-32(33-27)36-23-29-22-35-30-11-6-7-12-31(30)37-29/h3-7,9-16,19-20,29H,2,8,21-23H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine has a molecular weight of 491.59 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-phenylmethoxy-6-[2-(4-propylphenyl)ethynyl]pyridine is sourced from PubChem (CID 156500109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).