1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one

C26H22ClNO3 — CID 50943858

IUPAC1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one
SMILESCc1cc(Cl)ccc1Oc1cn(Cc2ccccc2)c(COc2ccccc2)cc1=O
InChIInChI=1S/C26H22ClNO3/c1-19-14-21(27)12-13-25(19)31-26-17-28(16-20-8-4-2-5-9-20)22(15-24(26)29)18-30-23-10-6-3-7-11-23/h2-15,17H,16,18H2,1H3
InChIKeyPQVQORCJHLTAAW-UHFFFAOYSA-N
MW431.92 g/mol
LogP6.23
Rot. Bonds7

About 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one

1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one (PubChem CID 50943858) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one.

Molecular Properties

Compound Name1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one
PubChem CID50943858
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one
SMILESCc1cc(Cl)ccc1Oc1cn(Cc2ccccc2)c(COc2ccccc2)cc1=O
InChIInChI=1S/C26H22ClNO3/c1-19-14-21(27)12-13-25(19)31-26-17-28(16-20-8-4-2-5-9-20)22(15-24(26)29)18-30-23-10-6-3-7-11-23/h2-15,17H,16,18H2,1H3
InChIKeyPQVQORCJHLTAAW-UHFFFAOYSA-N
XLogP6.23
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one?
The IUPAC name of 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one (CID 50943858) is 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one.
What is the SMILES notation for 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one?
The canonical SMILES for 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one is Cc1cc(Cl)ccc1Oc1cn(Cc2ccccc2)c(COc2ccccc2)cc1=O.
What is the InChIKey of 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one?
The InChIKey is PQVQORCJHLTAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-19-14-21(27)12-13-25(19)31-26-17-28(16-20-8-4-2-5-9-20)22(15-24(26)29)18-30-23-10-6-3-7-11-23/h2-15,17H,16,18H2,1H3.
What are the key properties of 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one?
1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one has a molecular weight of 431.92 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4-one is sourced from PubChem (CID 50943858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).