(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate

C23H18N2O3 — CID 7184687

IUPAC(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCc1ccc(COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H18N2O3/c1-16-11-13-17(14-12-16)15-28-23(27)21-19-9-5-6-10-20(19)22(26)25(24-21)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyMUBYLUIXDXMAJO-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.05
Rot. Bonds4

About (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate

(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 7184687) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID7184687
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCc1ccc(COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H18N2O3/c1-16-11-13-17(14-12-16)15-28-23(27)21-19-9-5-6-10-20(19)22(26)25(24-21)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyMUBYLUIXDXMAJO-UHFFFAOYSA-N
XLogP4.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
4-Oxo-3-phenyl-3,4-dihydrophthalazine-1-carboxylic acid
CID 230918
4-(1-Oxo-4-phenyl-2-hydrophthalazin-2-yl)benzoic acid
CID 680471
ethyl 4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate
CID 2117217
ethyl 2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]benzoate
CID 2118800
(1-Methyl-2-oxoquinolin-4-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2459354
(4-Methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2462418
Methyl 4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2673212
Ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate
CID 12797325
Ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate
CID 12797328
Ethyl 3-(2-fluorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate
CID 12797344
acs.jmedchem.1c00409_ST.593
CID 52947200

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate (CID 7184687) is (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate is Cc1ccc(COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is MUBYLUIXDXMAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-16-11-13-17(14-12-16)15-28-23(27)21-19-9-5-6-10-20(19)22(26)25(24-21)18-7-3-2-4-8-18/h2-14H,15H2,1H3.
What are the key properties of (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 7184687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).