2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid

C16H14O3 — CID 82120057

IUPAC2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid
SMILESCc1ccc(C)c(-c2ccc(C(=O)C(=O)O)cc2)c1
InChIInChI=1S/C16H14O3/c1-10-3-4-11(2)14(9-10)12-5-7-13(8-6-12)15(17)16(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyWORCOQCBTKSSSE-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.24
Rot. Bonds3

About 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid

2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid (PubChem CID 82120057) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid
PubChem CID82120057
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid
SMILESCc1ccc(C)c(-c2ccc(C(=O)C(=O)O)cc2)c1
InChIInChI=1S/C16H14O3/c1-10-3-4-11(2)14(9-10)12-5-7-13(8-6-12)15(17)16(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyWORCOQCBTKSSSE-UHFFFAOYSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,5-dimethylphenyl)phenyl]acetic acid
CID 82044426
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
4-(2,5-dimethylphenyl)-2-fluorobenzoic acid
CID 53211178
2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid
CID 117278225
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
5-(2,5-dimethylphenyl)-2,4-dimethylbenzoic acid
CID 107515552
(4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 67332881
1-[5-(2,5-dimethylphenyl)-2-pyridinyl]ethanone
CID 82080805
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid (CID 82120057) is 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid is Cc1ccc(C)c(-c2ccc(C(=O)C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid?
The InChIKey is WORCOQCBTKSSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-10-3-4-11(2)14(9-10)12-5-7-13(8-6-12)15(17)16(18)19/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid?
2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid has a molecular weight of 254.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 82120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).