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

C29H31NO4 — CID 166529813

IUPAC6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine
SMILESCCCc1ccc(C#Cc2nc(OCC3COCCO3)cc(OCc3ccccc3)c2C)cc1
InChIInChI=1S/C29H31NO4/c1-3-7-23-10-12-24(13-11-23)14-15-27-22(2)28(33-19-25-8-5-4-6-9-25)18-29(30-27)34-21-26-20-31-16-17-32-26/h4-6,8-13,18,26H,3,7,16-17,19-21H2,1-2H3
InChIKeyMJIHTLYZIAVQJN-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.12
Rot. Bonds8

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

6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine (PubChem CID 166529813) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine
PubChem CID166529813
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine
SMILESCCCc1ccc(C#Cc2nc(OCC3COCCO3)cc(OCc3ccccc3)c2C)cc1
InChIInChI=1S/C29H31NO4/c1-3-7-23-10-12-24(13-11-23)14-15-27-22(2)28(33-19-25-8-5-4-6-9-25)18-29(30-27)34-21-26-20-31-16-17-32-26/h4-6,8-13,18,26H,3,7,16-17,19-21H2,1-2H3
InChIKeyMJIHTLYZIAVQJN-UHFFFAOYSA-N
XLogP5.12
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.12
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 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine?
The IUPAC name of 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine (CID 166529813) is 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine.
What is the SMILES notation for 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine?
The canonical SMILES for 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine is CCCc1ccc(C#Cc2nc(OCC3COCCO3)cc(OCc3ccccc3)c2C)cc1.
What is the InChIKey of 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine?
The InChIKey is MJIHTLYZIAVQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-3-7-23-10-12-24(13-11-23)14-15-27-22(2)28(33-19-25-8-5-4-6-9-25)18-29(30-27)34-21-26-20-31-16-17-32-26/h4-6,8-13,18,26H,3,7,16-17,19-21H2,1-2H3.
What are the key properties of 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine?
6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine has a molecular weight of 457.57 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-phenylmethoxy-2-[2-(4-propylphenyl)ethynyl]pyridine is sourced from PubChem (CID 166529813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).