5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one

C20H19ClN2O3 — CID 50904487

IUPAC5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one
SMILESCc1cc(C)cc(Cn2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)c1
InChIInChI=1S/C20H19ClN2O3/c1-13-7-14(2)9-16(8-13)11-23-20(25)19(18(21)10-22-23)26-17-5-3-15(12-24)4-6-17/h3-10,24H,11-12H2,1-2H3
InChIKeyYCVKPTMYMOHLKA-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.85
Rot. Bonds5

About 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one

5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one (PubChem CID 50904487) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one
PubChem CID50904487
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one
SMILESCc1cc(C)cc(Cn2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)c1
InChIInChI=1S/C20H19ClN2O3/c1-13-7-14(2)9-16(8-13)11-23-20(25)19(18(21)10-22-23)26-17-5-3-15(12-24)4-6-17/h3-10,24H,11-12H2,1-2H3
InChIKeyYCVKPTMYMOHLKA-UHFFFAOYSA-N
XLogP3.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one?
The IUPAC name of 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one (CID 50904487) is 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one?
The canonical SMILES for 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one is Cc1cc(C)cc(Cn2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)c1.
What is the InChIKey of 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one?
The InChIKey is YCVKPTMYMOHLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-13-7-14(2)9-16(8-13)11-23-20(25)19(18(21)10-22-23)26-17-5-3-15(12-24)4-6-17/h3-10,24H,11-12H2,1-2H3.
What are the key properties of 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one?
5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one has a molecular weight of 370.84 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one is sourced from PubChem (CID 50904487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).