4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H17NO4 — CID 76992864

IUPAC4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(C)c(O)c1C
InChIInChI=1S/C14H17NO4/c1-7-5-6-11(10(4)12(7)16)15-13(17)8(2)9(3)14(18)19/h5-6,16H,1-4H3,(H,15,17)(H,18,19)
InChIKeyMKZUYZXFKIFCSK-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.37
Rot. Bonds3

About 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992864) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992864
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(C)c(O)c1C
InChIInChI=1S/C14H17NO4/c1-7-5-6-11(10(4)12(7)16)15-13(17)8(2)9(3)14(18)19/h5-6,16H,1-4H3,(H,15,17)(H,18,19)
InChIKeyMKZUYZXFKIFCSK-UHFFFAOYSA-N
XLogP2.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid
CID 76993169
4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid
CID 54868294
N-(3-hydroxy-2,4-dimethylphenyl)-2-methoxyacetamide
CID 64590774
2,2,2-trifluoroethyl N-(3-hydroxy-2,4-dimethylphenyl)carbamate
CID 65173317
2,3-dimethyl-4-[(2-methyl-3-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 79042487
2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
CID 76992857
N-(3-hydroxy-2,4-dimethylphenyl)-2-iodobenzamide
CID 61400668
(2S)-2-amino-N-(3-hydroxy-2,4-dimethylphenyl)butanamide
CID 79024730
4-chloro-N-(3-hydroxy-2,4-dimethylphenyl)butanamide
CID 63307779
2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 170359400
N-(3-hydroxy-2,4-dimethylphenyl)-2-(methylamino)benzamide
CID 61376332
(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169446

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992864) is 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1ccc(C)c(O)c1C.
What is the InChIKey of 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is MKZUYZXFKIFCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-7-5-6-11(10(4)12(7)16)15-13(17)8(2)9(3)14(18)19/h5-6,16H,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).