ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate

C16H19NO4 — CID 135077752

IUPACethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C(=C/N(C)C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4/c1-5-21-16(20)15(19)13(10-17(3)4)14(18)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3/b13-10+
InChIKeyVSYWSQYTOGNRDD-JLHYYAGUSA-N
MW289.33 g/mol
LogP1.76
Rot. Bonds6

About ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate

ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate (PubChem CID 135077752) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
PubChem CID135077752
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C(=C/N(C)C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4/c1-5-21-16(20)15(19)13(10-17(3)4)14(18)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3/b13-10+
InChIKeyVSYWSQYTOGNRDD-JLHYYAGUSA-N
XLogP1.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate
CID 156543047
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate (CID 135077752) is ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate is CCOC(=O)C(=O)/C(=C/N(C)C)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate?
The InChIKey is VSYWSQYTOGNRDD-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-21-16(20)15(19)13(10-17(3)4)14(18)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3/b13-10+.
What are the key properties of ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate?
ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate has a molecular weight of 289.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate is sourced from PubChem (CID 135077752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).