methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate

C24H27N3O6 — CID 139842055

About methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate

methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate (PubChem CID 139842055) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate
• PubChem CID: 139842055
• Molecular Formula: C24H27N3O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.19
• IUPAC Name: methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate
• SMILES: COC(=O)Cc1cc(OC)c(OC)cc1CC(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1
• InChI: InChI=1S/C24H27N3O6/c1-14-9-22(29)26-27-24(14)15-5-7-18(8-6-15)25-21(28)12-16-10-19(31-2)20(32-3)11-17(16)13-23(30)33-4/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,25,28)(H,26,29)
• InChIKey: YXWAGDHYYAZCGV-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate?

The IUPAC name of methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate (CID 139842055) is methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate is COC(=O)Cc1cc(OC)c(OC)cc1CC(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1.

What is the InChIKey of methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate?

The InChIKey is YXWAGDHYYAZCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14-9-22(29)26-27-24(14)15-5-7-18(8-6-15)25-21(28)12-16-10-19(31-2)20(32-3)11-17(16)13-23(30)33-4/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,25,28)(H,26,29).

What are the key properties of methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate?

methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate has a molecular weight of 453.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate is sourced from PubChem (CID 139842055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).