4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine

C25H27NO2 — CID 90678907

IUPAC4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
SMILESCC/C=C/c1c(COCc2ccccc2)cnc(C)c1OCc1ccccc1
InChIInChI=1S/C25H27NO2/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/h4-16H,3,17-19H2,1-2H3/b15-4+
InChIKeyLQTAOUQTUXETHP-SYZQJQIISA-N
MW373.50 g/mol
LogP6.11
Rot. Bonds9

About 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine

4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine (PubChem CID 90678907) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine.

Molecular Properties

Compound Name4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
PubChem CID90678907
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
SMILESCC/C=C/c1c(COCc2ccccc2)cnc(C)c1OCc1ccccc1
InChIInChI=1S/C25H27NO2/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/h4-16H,3,17-19H2,1-2H3/b15-4+
InChIKeyLQTAOUQTUXETHP-SYZQJQIISA-N
XLogP6.11
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The IUPAC name of 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine (CID 90678907) is 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine.
What is the SMILES notation for 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The canonical SMILES for 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine is CC/C=C/c1c(COCc2ccccc2)cnc(C)c1OCc1ccccc1.
What is the InChIKey of 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The InChIKey is LQTAOUQTUXETHP-SYZQJQIISA-N. The full InChI is InChI=1S/C25H27NO2/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/h4-16H,3,17-19H2,1-2H3/b15-4+.
What are the key properties of 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine has a molecular weight of 373.50 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-1-enyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine is sourced from PubChem (CID 90678907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).