methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate

C21H20N2O3 — CID 70224546

IUPACmethyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(C(OC)c2ccnnc2)cc1-c1ccccc1C
InChIInChI=1S/C21H20N2O3/c1-14-6-4-5-7-17(14)19-12-15(8-9-18(19)21(24)26-3)20(25-2)16-10-11-22-23-13-16/h4-13,20H,1-3H3
InChIKeySFCKZRBHHKDWEN-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.97
Rot. Bonds5

About methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate

methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate (PubChem CID 70224546) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate
PubChem CID70224546
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(C(OC)c2ccnnc2)cc1-c1ccccc1C
InChIInChI=1S/C21H20N2O3/c1-14-6-4-5-7-17(14)19-12-15(8-9-18(19)21(24)26-3)20(25-2)16-10-11-22-23-13-16/h4-13,20H,1-3H3
InChIKeySFCKZRBHHKDWEN-UHFFFAOYSA-N
XLogP3.97
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate (CID 70224546) is methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(C(OC)c2ccnnc2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is SFCKZRBHHKDWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-6-4-5-7-17(14)19-12-15(8-9-18(19)21(24)26-3)20(25-2)16-10-11-22-23-13-16/h4-13,20H,1-3H3.
What are the key properties of methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 348.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 70224546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).