ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate

C13H15NO3 — CID 139248703

IUPACethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)9-8-12(15)14-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H,14,15)/b9-8-
InChIKeyHOUGFINOVJJEMT-HJWRWDBZSA-N
MW233.27 g/mol
LogP2.05
Rot. Bonds4

About ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate

ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate (PubChem CID 139248703) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
PubChem CID139248703
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)9-8-12(15)14-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H,14,15)/b9-8-
InChIKeyHOUGFINOVJJEMT-HJWRWDBZSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate (CID 139248703) is ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate is CCOC(=O)/C=C\C(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate?
The InChIKey is HOUGFINOVJJEMT-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)9-8-12(15)14-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H,14,15)/b9-8-.
What are the key properties of ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate?
ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 139248703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).