4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid

C14H15NO5 — CID 18381040

IUPAC4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O
InChIInChI=1S/C14H15NO5/c1-3-20-14(19)10-4-6-11(7-5-10)15-12(16)8-9(2)13(17)18/h4-7H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQKKCTWVOUWFMJJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.83
Rot. Bonds6

About 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid

4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid (PubChem CID 18381040) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
PubChem CID18381040
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O
InChIInChI=1S/C14H15NO5/c1-3-20-14(19)10-4-6-11(7-5-10)15-12(16)8-9(2)13(17)18/h4-7H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQKKCTWVOUWFMJJ-UHFFFAOYSA-N
XLogP1.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate
CID 71768400
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid
CID 13342238
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 753761
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid (CID 18381040) is 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O.
What is the InChIKey of 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is QKKCTWVOUWFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-3-20-14(19)10-4-6-11(7-5-10)15-12(16)8-9(2)13(17)18/h4-7H,2-3,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid?
4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 18381040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).