2-[4-(2-methylphenyl)phenyl]propanedioic acid

C16H14O4 — CID 154163660

IUPAC2-[4-(2-methylphenyl)phenyl]propanedioic acid
SMILESCc1ccccc1-c1ccc(C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H14O4/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15(17)18)16(19)20/h2-9,14H,1H3,(H,17,18)(H,19,20)
InChIKeyKMNMQDSIICMJOJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-(2-methylphenyl)phenyl]propanedioic acid

2-[4-(2-methylphenyl)phenyl]propanedioic acid (PubChem CID 154163660) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)phenyl]propanedioic acid
PubChem CID154163660
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2-[4-(2-methylphenyl)phenyl]propanedioic acid
SMILESCc1ccccc1-c1ccc(C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H14O4/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15(17)18)16(19)20/h2-9,14H,1H3,(H,17,18)(H,19,20)
InChIKeyKMNMQDSIICMJOJ-UHFFFAOYSA-N
XLogP2.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-(2-methylphenyl)phenyl]propanedioic 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 2-[4-(2-methylphenyl)phenyl]propanedioic acid?
The IUPAC name of 2-[4-(2-methylphenyl)phenyl]propanedioic acid (CID 154163660) is 2-[4-(2-methylphenyl)phenyl]propanedioic acid.
What is the SMILES notation for 2-[4-(2-methylphenyl)phenyl]propanedioic acid?
The canonical SMILES for 2-[4-(2-methylphenyl)phenyl]propanedioic acid is Cc1ccccc1-c1ccc(C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylphenyl)phenyl]propanedioic acid?
The InChIKey is KMNMQDSIICMJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15(17)18)16(19)20/h2-9,14H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(2-methylphenyl)phenyl]propanedioic acid?
2-[4-(2-methylphenyl)phenyl]propanedioic acid has a molecular weight of 270.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)phenyl]propanedioic acid is sourced from PubChem (CID 154163660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).