4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine

C25H25NO2 — CID 90678908

IUPAC4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
SMILESC=C/C=C/c1c(COCc2ccccc2)cnc(C)c1OCc1ccccc1
InChIInChI=1S/C25H25NO2/c1-3-4-15-24-23(19-27-17-21-11-7-5-8-12-21)16-26-20(2)25(24)28-18-22-13-9-6-10-14-22/h3-16H,1,17-19H2,2H3/b15-4+
InChIKeyBFZUHIWERIBNPH-SYZQJQIISA-N
MW371.48 g/mol
LogP5.89
Rot. Bonds9

About 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine

4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine (PubChem CID 90678908) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine.

Molecular Properties

Compound Name4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
PubChem CID90678908
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
SMILESC=C/C=C/c1c(COCc2ccccc2)cnc(C)c1OCc1ccccc1
InChIInChI=1S/C25H25NO2/c1-3-4-15-24-23(19-27-17-21-11-7-5-8-12-21)16-26-20(2)25(24)28-18-22-13-9-6-10-14-22/h3-16H,1,17-19H2,2H3/b15-4+
InChIKeyBFZUHIWERIBNPH-SYZQJQIISA-N
XLogP5.89
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The IUPAC name of 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine (CID 90678908) is 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine.
What is the SMILES notation for 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The canonical SMILES for 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine is C=C/C=C/c1c(COCc2ccccc2)cnc(C)c1OCc1ccccc1.
What is the InChIKey of 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The InChIKey is BFZUHIWERIBNPH-SYZQJQIISA-N. The full InChI is InChI=1S/C25H25NO2/c1-3-4-15-24-23(19-27-17-21-11-7-5-8-12-21)16-26-20(2)25(24)28-18-22-13-9-6-10-14-22/h3-16H,1,17-19H2,2H3/b15-4+.
What are the key properties of 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine has a molecular weight of 371.48 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine is sourced from PubChem (CID 90678908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).