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

C27H25N3O4 — CID 118454638

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

4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid (PubChem CID 118454638) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
• PubChem CID: 118454638
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: 4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
• SMILES: Cc1ccc(Cc2ccc(C(=O)O)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(=O)[nH]1
• InChI: InChI=1S/C27H25N3O4/c1-16(2)23-12-13-24(30-29-23)18-8-10-22(11-9-18)34-25-15-21(27(32)33)7-6-19(25)14-20-5-4-17(3)28-26(20)31/h4-13,15-16H,14H2,1-3H3,(H,28,31)(H,32,33)
• InChIKey: YUCTXVVZOGVRMT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid (CID 118454638) is 4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid.

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

The canonical SMILES for 4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid is Cc1ccc(Cc2ccc(C(=O)O)cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(=O)[nH]1.

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

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

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

4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid has a molecular weight of 455.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid is sourced from PubChem (CID 118454638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).