5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one

C21H21ClN2O3 — CID 53257015

IUPAC5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3ccccc3C(C)C)c2=O)cc1
InChIInChI=1S/C21H21ClN2O3/c1-14(2)18-7-5-4-6-15(18)13-24-21(25)20(19(22)12-23-24)27-17-10-8-16(26-3)9-11-17/h4-12,14H,13H2,1-3H3
InChIKeyJFZCBLREURRVAU-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.87
Rot. Bonds6

About 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one

5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one (PubChem CID 53257015) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one
PubChem CID53257015
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3ccccc3C(C)C)c2=O)cc1
InChIInChI=1S/C21H21ClN2O3/c1-14(2)18-7-5-4-6-15(18)13-24-21(25)20(19(22)12-23-24)27-17-10-8-16(26-3)9-11-17/h4-12,14H,13H2,1-3H3
InChIKeyJFZCBLREURRVAU-UHFFFAOYSA-N
XLogP4.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one (CID 53257015) is 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3C(C)C)c2=O)cc1.
What is the InChIKey of 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one?
The InChIKey is JFZCBLREURRVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14(2)18-7-5-4-6-15(18)13-24-21(25)20(19(22)12-23-24)27-17-10-8-16(26-3)9-11-17/h4-12,14H,13H2,1-3H3.
What are the key properties of 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one?
5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one has a molecular weight of 384.86 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methoxyphenoxy)-2-[(2-propan-2-ylphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 53257015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).