[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C26H31N3O4 — CID 46795320

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 46795320) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
• PubChem CID: 46795320
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1nn(C(C)C)c(=O)c2ccccc12
• InChI: InChI=1S/C26H31N3O4/c1-15(2)18-12-9-13-19(16(3)4)23(18)27-22(30)14-33-26(32)24-20-10-7-8-11-21(20)25(31)29(28-24)17(5)6/h7-13,15-17H,14H2,1-6H3,(H,27,30)
• InChIKey: VJKUQIOOUTUSME-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?

The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 46795320) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?

The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1nn(C(C)C)c(=O)c2ccccc12.

What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?

The InChIKey is VJKUQIOOUTUSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-15(2)18-12-9-13-19(16(3)4)23(18)27-22(30)14-33-26(32)24-20-10-7-8-11-21(20)25(31)29(28-24)17(5)6/h7-13,15-17H,14H2,1-6H3,(H,27,30).

What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 46795320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).