4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid

C17H12O6 — CID 70344518

IUPAC4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
SMILESCc1ccc(C(=O)C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H12O6/c1-9-2-4-10(5-3-9)14(18)15(19)11-6-7-12(16(20)21)13(8-11)17(22)23/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyOFVGODPDPZUWND-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.46
Rot. Bonds5

About 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid

4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid (PubChem CID 70344518) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
PubChem CID70344518
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
SMILESCc1ccc(C(=O)C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H12O6/c1-9-2-4-10(5-3-9)14(18)15(19)11-6-7-12(16(20)21)13(8-11)17(22)23/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyOFVGODPDPZUWND-UHFFFAOYSA-N
XLogP2.46
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid 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

benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
4-carbonochloridoylphthalic acid
CID 15105982
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid?
The IUPAC name of 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid (CID 70344518) is 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid.
What is the SMILES notation for 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid?
The canonical SMILES for 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid is Cc1ccc(C(=O)C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid?
The InChIKey is OFVGODPDPZUWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-9-2-4-10(5-3-9)14(18)15(19)11-6-7-12(16(20)21)13(8-11)17(22)23/h2-8H,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid?
4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid has a molecular weight of 312.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid is sourced from PubChem (CID 70344518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).