4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide

C19H21NO3 — CID 108807985

IUPAC4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(O)c(NC(=O)CCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H21NO3/c1-12-4-7-18(22)16(10-12)20-19(23)9-8-17(21)15-6-5-13(2)14(3)11-15/h4-7,10-11,22H,8-9H2,1-3H3,(H,20,23)
InChIKeySXYVQJSQSIYOSU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.92
Rot. Bonds5

About 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide (PubChem CID 108807985) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide
PubChem CID108807985
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(O)c(NC(=O)CCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H21NO3/c1-12-4-7-18(22)16(10-12)20-19(23)9-8-17(21)15-6-5-13(2)14(3)11-15/h4-7,10-11,22H,8-9H2,1-3H3,(H,20,23)
InChIKeySXYVQJSQSIYOSU-UHFFFAOYSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-nitrophenyl)-4-oxobutanamide
CID 108796760
N'-hydroxy-N-(2-hydroxy-5-methylphenyl)butanediamide
CID 87750237
N-(5-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 9272793
4-(3,4-dimethylphenyl)-N-(2,3-dimethyl-5-sulfamoylphenyl)-4-oxobutanamide
CID 9257617
N-(2,5-dimethylphenyl)-4-oxo-4-(4-propylphenyl)butanamide
CID 9314118
N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide
CID 55406874
4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9040199
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
5-(2-hydroxy-5-methylanilino)-5-oxopentanoate
CID 7162461
N-(2-fluoro-5-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 26664203
N-(5-fluoro-2-methylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 20969054
N,N'-bis(2-hydroxy-5-methylphenyl)-2-methylpentanediamide
CID 20778624

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide (CID 108807985) is 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide is Cc1ccc(O)c(NC(=O)CCC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide?
The InChIKey is SXYVQJSQSIYOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-4-7-18(22)16(10-12)20-19(23)9-8-17(21)15-6-5-13(2)14(3)11-15/h4-7,10-11,22H,8-9H2,1-3H3,(H,20,23).
What are the key properties of 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide has a molecular weight of 311.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108807985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).