3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid

C29H25N3O4 — CID 118454450

About 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid

3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 118454450) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid
• PubChem CID: 118454450
• Molecular Formula: C29H25N3O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.18
• IUPAC Name: 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid
• SMILES: Cc1ccc(-c2ccc(Oc3cc(C(=O)O)ccc3CN3CC(c4ccccc4)CC3=O)cc2)nn1
• InChI: InChI=1S/C29H25N3O4/c1-19-7-14-26(31-30-19)21-10-12-25(13-11-21)36-27-15-22(29(34)35)8-9-23(27)17-32-18-24(16-28(32)33)20-5-3-2-4-6-20/h2-15,24H,16-18H2,1H3,(H,34,35)
• InChIKey: XSTZFZNJCKMFCJ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid?

The IUPAC name of 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid (CID 118454450) is 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid.

What is the SMILES notation for 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid?

The canonical SMILES for 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid is Cc1ccc(-c2ccc(Oc3cc(C(=O)O)ccc3CN3CC(c4ccccc4)CC3=O)cc2)nn1.

What is the InChIKey of 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid?

The InChIKey is XSTZFZNJCKMFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-19-7-14-26(31-30-19)21-10-12-25(13-11-21)36-27-15-22(29(34)35)8-9-23(27)17-32-18-24(16-28(32)33)20-5-3-2-4-6-20/h2-15,24H,16-18H2,1H3,(H,34,35).

What are the key properties of 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid?

3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 479.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 118454450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).