2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid

C24H24ClN3O5 — CID 54739156

IUPAC2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)NCC(=O)O)c2=O)cc1
InChIInChI=1S/C24H24ClN3O5/c1-24(2,3)16-8-4-14(5-9-16)13-28-23(33)19(22(32)26-12-18(29)30)21(31)20(27-28)15-6-10-17(25)11-7-15/h4-11,31H,12-13H2,1-3H3,(H,26,32)(H,29,30)
InChIKeyLLBJXUHJYDBXSZ-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.43
Rot. Bonds6

About 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid

2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739156) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739156
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)NCC(=O)O)c2=O)cc1
InChIInChI=1S/C24H24ClN3O5/c1-24(2,3)16-8-4-14(5-9-16)13-28-23(33)19(22(32)26-12-18(29)30)21(31)20(27-28)15-6-10-17(25)11-7-15/h4-11,31H,12-13H2,1-3H3,(H,26,32)(H,29,30)
InChIKeyLLBJXUHJYDBXSZ-UHFFFAOYSA-N
XLogP3.43
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid (CID 54739156) is 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid is CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)NCC(=O)O)c2=O)cc1.
What is the InChIKey of 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is LLBJXUHJYDBXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-24(2,3)16-8-4-14(5-9-16)13-28-23(33)19(22(32)26-12-18(29)30)21(31)20(27-28)15-6-10-17(25)11-7-15/h4-11,31H,12-13H2,1-3H3,(H,26,32)(H,29,30).
What are the key properties of 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 469.93 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).