ethyl (Z)-3-(4-methylanilino)but-2-enoate

C13H17NO2 — CID 46743052

IUPACethyl (Z)-3-(4-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1ccc(C)cc1
InChIInChI=1S/C13H17NO2/c1-4-16-13(15)9-11(3)14-12-7-5-10(2)6-8-12/h5-9,14H,4H2,1-3H3/b11-9-
InChIKeyRQPDERZDULBYRE-LUAWRHEFSA-N
MW219.28 g/mol
LogP2.87
Rot. Bonds4

About ethyl (Z)-3-(4-methylanilino)but-2-enoate

ethyl (Z)-3-(4-methylanilino)but-2-enoate (PubChem CID 46743052) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methylanilino)but-2-enoate
PubChem CID46743052
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (Z)-3-(4-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1ccc(C)cc1
InChIInChI=1S/C13H17NO2/c1-4-16-13(15)9-11(3)14-12-7-5-10(2)6-8-12/h5-9,14H,4H2,1-3H3/b11-9-
InChIKeyRQPDERZDULBYRE-LUAWRHEFSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.87
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)-3-(4-methylanilino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methylanilino)but-2-enoate (CID 46743052) is ethyl (Z)-3-(4-methylanilino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methylanilino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methylanilino)but-2-enoate is CCOC(=O)/C=C(/C)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-3-(4-methylanilino)but-2-enoate?
The InChIKey is RQPDERZDULBYRE-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-16-13(15)9-11(3)14-12-7-5-10(2)6-8-12/h5-9,14H,4H2,1-3H3/b11-9-.
What are the key properties of ethyl (Z)-3-(4-methylanilino)but-2-enoate?
ethyl (Z)-3-(4-methylanilino)but-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methylanilino)but-2-enoate is sourced from PubChem (CID 46743052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).