methyl 4-anilino-3-benzoyl-4-oxobutanoate

C18H17NO4 — CID 138319873

IUPACmethyl 4-anilino-3-benzoyl-4-oxobutanoate
SMILESCOC(=O)CC(C(=O)Nc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-23-16(20)12-15(17(21)13-8-4-2-5-9-13)18(22)19-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,19,22)
InChIKeyJYJYHPYUEUEHPV-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.69
Rot. Bonds6

About methyl 4-anilino-3-benzoyl-4-oxobutanoate

methyl 4-anilino-3-benzoyl-4-oxobutanoate (PubChem CID 138319873) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-anilino-3-benzoyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-anilino-3-benzoyl-4-oxobutanoate
PubChem CID138319873
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-anilino-3-benzoyl-4-oxobutanoate
SMILESCOC(=O)CC(C(=O)Nc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-23-16(20)12-15(17(21)13-8-4-2-5-9-13)18(22)19-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,19,22)
InChIKeyJYJYHPYUEUEHPV-UHFFFAOYSA-N
XLogP2.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
2-benzoyl-N-phenylheptanamide
CID 87965233
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
(2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate
CID 157365148
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
CID 57140075
3-anilino-2-methoxy-3-oxopropanoic acid
CID 57113581
2,4-diacetyl-N,N'-diphenylpentanediamide
CID 5218868
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
methyl (3R)-3-anilinobutanoate
CID 11333008

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-3-benzoyl-4-oxobutanoate?
The IUPAC name of methyl 4-anilino-3-benzoyl-4-oxobutanoate (CID 138319873) is methyl 4-anilino-3-benzoyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-anilino-3-benzoyl-4-oxobutanoate?
The canonical SMILES for methyl 4-anilino-3-benzoyl-4-oxobutanoate is COC(=O)CC(C(=O)Nc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of methyl 4-anilino-3-benzoyl-4-oxobutanoate?
The InChIKey is JYJYHPYUEUEHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-16(20)12-15(17(21)13-8-4-2-5-9-13)18(22)19-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,19,22).
What are the key properties of methyl 4-anilino-3-benzoyl-4-oxobutanoate?
methyl 4-anilino-3-benzoyl-4-oxobutanoate has a molecular weight of 311.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-3-benzoyl-4-oxobutanoate is sourced from PubChem (CID 138319873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).