methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

C27H25N3O4 — CID 118454089

About methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (PubChem CID 118454089) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
• PubChem CID: 118454089
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
• SMILES: COC(=O)c1ccc(Cc2ccc[nH]c2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1
• InChI: InChI=1S/C27H25N3O4/c1-17(2)23-12-13-24(30-29-23)18-8-10-22(11-9-18)34-25-16-21(27(32)33-3)7-6-19(25)15-20-5-4-14-28-26(20)31/h4-14,16-17H,15H2,1-3H3,(H,28,31)
• InChIKey: CPVRZTPUTGLFDV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?

The IUPAC name of methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (CID 118454089) is methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

What is the SMILES notation for methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?

The canonical SMILES for methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is COC(=O)c1ccc(Cc2ccc[nH]c2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1.

What is the InChIKey of methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?

The InChIKey is CPVRZTPUTGLFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17(2)23-12-13-24(30-29-23)18-8-10-22(11-9-18)34-25-16-21(27(32)33-3)7-6-19(25)15-20-5-4-14-28-26(20)31/h4-14,16-17H,15H2,1-3H3,(H,28,31).

What are the key properties of methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?

methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate has a molecular weight of 455.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is sourced from PubChem (CID 118454089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).