4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine

C23H22ClNO2 — CID 90678909

IUPAC4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
SMILESCc1ncc(COCc2ccccc2)c(/C=C/Cl)c1OCc1ccccc1
InChIInChI=1S/C23H22ClNO2/c1-18-23(27-16-20-10-6-3-7-11-20)22(12-13-24)21(14-25-18)17-26-15-19-8-4-2-5-9-19/h2-14H,15-17H2,1H3/b13-12+
InChIKeyYMWBEBCBSTYSDI-OUKQBFOZSA-N
MW379.89 g/mol
LogP5.90
Rot. Bonds8

About 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine

4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine (PubChem CID 90678909) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine.

Molecular Properties

Compound Name4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
PubChem CID90678909
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine
SMILESCc1ncc(COCc2ccccc2)c(/C=C/Cl)c1OCc1ccccc1
InChIInChI=1S/C23H22ClNO2/c1-18-23(27-16-20-10-6-3-7-11-20)22(12-13-24)21(14-25-18)17-26-15-19-8-4-2-5-9-19/h2-14H,15-17H2,1H3/b13-12+
InChIKeyYMWBEBCBSTYSDI-OUKQBFOZSA-N
XLogP5.90
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The IUPAC name of 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine (CID 90678909) is 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine.
What is the SMILES notation for 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The canonical SMILES for 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine is Cc1ncc(COCc2ccccc2)c(/C=C/Cl)c1OCc1ccccc1.
What is the InChIKey of 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
The InChIKey is YMWBEBCBSTYSDI-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-18-23(27-16-20-10-6-3-7-11-20)22(12-13-24)21(14-25-18)17-26-15-19-8-4-2-5-9-19/h2-14H,15-17H2,1H3/b13-12+.
What are the key properties of 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine?
4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine has a molecular weight of 379.89 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-chloroethenyl]-2-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)pyridine is sourced from PubChem (CID 90678909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).