4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid

C35H32N2O5 — CID 158627474

IUPAC4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid
SMILESCOc1ccc(Cc2cc(-c3ccccc3)nn(-c3ccccc3C)c2=O)cc1.O=C(O)CCC(=O)c1ccccc1
InChIInChI=1S/C25H22N2O2.C10H10O3/c1-18-8-6-7-11-24(18)27-25(28)21(16-19-12-14-22(29-2)15-13-19)17-23(26-27)20-9-4-3-5-10-20;11-9(6-7-10(12)13)8-4-2-1-3-5-8/h3-15,17H,16H2,1-2H3;1-5H,6-7H2,(H,12,13)
InChIKeyHYTRTRVPASYTPF-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.54
Rot. Bonds9

About 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid

4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid (PubChem CID 158627474) has the molecular formula C35H32N2O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid
PubChem CID158627474
Molecular FormulaC35H32N2O5
Molecular Weight560.65 g/mol
Exact Mass560.23
IUPAC Name4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid
SMILESCOc1ccc(Cc2cc(-c3ccccc3)nn(-c3ccccc3C)c2=O)cc1.O=C(O)CCC(=O)c1ccccc1
InChIInChI=1S/C25H22N2O2.C10H10O3/c1-18-8-6-7-11-24(18)27-25(28)21(16-19-12-14-22(29-2)15-13-19)17-23(26-27)20-9-4-3-5-10-20;11-9(6-7-10(12)13)8-4-2-1-3-5-8/h3-15,17H,16H2,1-2H3;1-5H,6-7H2,(H,12,13)
InChIKeyHYTRTRVPASYTPF-UHFFFAOYSA-N
XLogP6.54
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid (CID 158627474) is 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid is COc1ccc(Cc2cc(-c3ccccc3)nn(-c3ccccc3C)c2=O)cc1.O=C(O)CCC(=O)c1ccccc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid?
The InChIKey is HYTRTRVPASYTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2.C10H10O3/c1-18-8-6-7-11-24(18)27-25(28)21(16-19-12-14-22(29-2)15-13-19)17-23(26-27)20-9-4-3-5-10-20;11-9(6-7-10(12)13)8-4-2-1-3-5-8/h3-15,17H,16H2,1-2H3;1-5H,6-7H2,(H,12,13).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid?
4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid has a molecular weight of 560.65 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-6-phenylpyridazin-3-one;4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 158627474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).