4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid

C24H24N4O4 — CID 71015842

IUPAC4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)nc1C(=O)O
InChIInChI=1S/C24H24N4O4/c1-24(2,3)15-8-9-16-14(10-15)11-25-28(22(16)30)20-7-5-6-17(18(20)13-29)19-12-27(4)21(26-19)23(31)32/h5-12,29H,13H2,1-4H3,(H,31,32)
InChIKeyPVYXIXANQFWKSL-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.27
Rot. Bonds4

About 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid

4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid (PubChem CID 71015842) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
PubChem CID71015842
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)nc1C(=O)O
InChIInChI=1S/C24H24N4O4/c1-24(2,3)15-8-9-16-14(10-15)11-25-28(22(16)30)20-7-5-6-17(18(20)13-29)19-12-27(4)21(26-19)23(31)32/h5-12,29H,13H2,1-4H3,(H,31,32)
InChIKeyPVYXIXANQFWKSL-UHFFFAOYSA-N
XLogP3.27
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid?
The IUPAC name of 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid (CID 71015842) is 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid?
The canonical SMILES for 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)nc1C(=O)O.
What is the InChIKey of 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid?
The InChIKey is PVYXIXANQFWKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-24(2,3)15-8-9-16-14(10-15)11-25-28(22(16)30)20-7-5-6-17(18(20)13-29)19-12-27(4)21(26-19)23(31)32/h5-12,29H,13H2,1-4H3,(H,31,32).
What are the key properties of 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid?
4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid is sourced from PubChem (CID 71015842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).