1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione

C17H16O3 — CID 67422540

IUPAC1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione
SMILESCc1cccc(C(=O)C(=O)c2cccc(C)c2O)c1C
InChIInChI=1S/C17H16O3/c1-10-6-4-8-13(12(10)3)16(19)17(20)14-9-5-7-11(2)15(14)18/h4-9,18H,1-3H3
InChIKeyFHSPUVHJLSRQAF-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.38
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione

1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione (PubChem CID 67422540) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione
PubChem CID67422540
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione
SMILESCc1cccc(C(=O)C(=O)c2cccc(C)c2O)c1C
InChIInChI=1S/C17H16O3/c1-10-6-4-8-13(12(10)3)16(19)17(20)14-9-5-7-11(2)15(14)18/h4-9,18H,1-3H3
InChIKeyFHSPUVHJLSRQAF-UHFFFAOYSA-N
XLogP3.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione
CID 67422539
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
2,3-dimethylbenzoyl iodide
CID 87941796
1-cyclopropyl-2-(2,3-dimethylphenyl)ethane-1,2-dione
CID 91616312
2,3-dimethylbenzamide;ethane
CID 143389789
ethane;N,2,3-trimethylbenzamide
CID 178108869
fluoro 2,3-dimethylbenzoate
CID 174427719
2,3-dimethylbenzohydrazide
CID 16790549
4-(2-hydroxy-3-methylbenzoyl)benzamide
CID 142582997
2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117278222

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione (CID 67422540) is 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione is Cc1cccc(C(=O)C(=O)c2cccc(C)c2O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione?
The InChIKey is FHSPUVHJLSRQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-10-6-4-8-13(12(10)3)16(19)17(20)14-9-5-7-11(2)15(14)18/h4-9,18H,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione?
1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione has a molecular weight of 268.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione is sourced from PubChem (CID 67422540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).