ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate

C15H17NO4 — CID 15003559

IUPACethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)9-8-13(17)16-14(18)10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,16,17,18)/b9-8+
InChIKeyHAOZXVBOUNBSBW-CMDGGOBGSA-N
MW275.30 g/mol
LogP1.30
Rot. Bonds5

About ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate

ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate (PubChem CID 15003559) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate
PubChem CID15003559
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)9-8-13(17)16-14(18)10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,16,17,18)/b9-8+
InChIKeyHAOZXVBOUNBSBW-CMDGGOBGSA-N
XLogP1.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-5-[4-[[(Z)-4-cyclopropyloxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
CID 158635940
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
CID 44550477
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
(E)-1-(4-methylphenyl)pent-3-en-2-one
CID 21252003
ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
CID 48673580
hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
CID 139644323
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
CID 7851497
methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate
CID 3086658
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate (CID 15003559) is ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NC(=O)Cc1ccc(C)cc1.
What is the InChIKey of ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate?
The InChIKey is HAOZXVBOUNBSBW-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-15(19)9-8-13(17)16-14(18)10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,16,17,18)/b9-8+.
What are the key properties of ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate?
ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate has a molecular weight of 275.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 15003559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).