4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid

C16H19NO6 — CID 173120546

IUPAC4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid
SMILESCCOC(=O)C(=NOC)C(Cc1ccc(C(=O)O)cc1)C(C)=O
InChIInChI=1S/C16H19NO6/c1-4-23-16(21)14(17-22-3)13(10(2)18)9-11-5-7-12(8-6-11)15(19)20/h5-8,13H,4,9H2,1-3H3,(H,19,20)
InChIKeyQTIOOERUGYBCDW-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.70
Rot. Bonds8

About 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid

4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid (PubChem CID 173120546) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid.

Molecular Properties

Compound Name4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid
PubChem CID173120546
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid
SMILESCCOC(=O)C(=NOC)C(Cc1ccc(C(=O)O)cc1)C(C)=O
InChIInChI=1S/C16H19NO6/c1-4-23-16(21)14(17-22-3)13(10(2)18)9-11-5-7-12(8-6-11)15(19)20/h5-8,13H,4,9H2,1-3H3,(H,19,20)
InChIKeyQTIOOERUGYBCDW-UHFFFAOYSA-N
XLogP1.70
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
(2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid
CID 155250927
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
4-(2-acetyloxy-2-fluoroethyl)benzoic acid
CID 70013932
ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
CID 14615232
4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
CID 174370593
ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10615301
methyl 2-benzyl-3-oxobutanoate
CID 10679785
4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid
CID 87667457
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid?
The IUPAC name of 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid (CID 173120546) is 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid.
What is the SMILES notation for 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid?
The canonical SMILES for 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid is CCOC(=O)C(=NOC)C(Cc1ccc(C(=O)O)cc1)C(C)=O.
What is the InChIKey of 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid?
The InChIKey is QTIOOERUGYBCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-4-23-16(21)14(17-22-3)13(10(2)18)9-11-5-7-12(8-6-11)15(19)20/h5-8,13H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid?
4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid has a molecular weight of 321.33 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid is sourced from PubChem (CID 173120546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).