5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one

C26H23ClN2O4 — CID 50904471

IUPAC5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)c(-c3ccc(OC)cc3)nn(Cc3ccccc3C)c2=O)cc1
InChIInChI=1S/C26H23ClN2O4/c1-17-6-4-5-7-19(17)16-29-26(30)25(33-22-14-12-21(32-3)13-15-22)23(27)24(28-29)18-8-10-20(31-2)11-9-18/h4-15H,16H2,1-3H3
InChIKeyJKEOJHINANHUBN-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.73
Rot. Bonds7

About 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one

5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one (PubChem CID 50904471) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
PubChem CID50904471
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)c(-c3ccc(OC)cc3)nn(Cc3ccccc3C)c2=O)cc1
InChIInChI=1S/C26H23ClN2O4/c1-17-6-4-5-7-19(17)16-29-26(30)25(33-22-14-12-21(32-3)13-15-22)23(27)24(28-29)18-8-10-20(31-2)11-9-18/h4-15H,16H2,1-3H3
InChIKeyJKEOJHINANHUBN-UHFFFAOYSA-N
XLogP5.73
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one (CID 50904471) is 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one is COc1ccc(Oc2c(Cl)c(-c3ccc(OC)cc3)nn(Cc3ccccc3C)c2=O)cc1.
What is the InChIKey of 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one?
The InChIKey is JKEOJHINANHUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-17-6-4-5-7-19(17)16-29-26(30)25(33-22-14-12-21(32-3)13-15-22)23(27)24(28-29)18-8-10-20(31-2)11-9-18/h4-15H,16H2,1-3H3.
What are the key properties of 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one?
5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one has a molecular weight of 462.93 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 50904471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).