1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate

C15H17NO5 — CID 6370521

IUPAC1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H17NO5/c1-3-20-14(18)8-9-15(19)21-10-13(17)16-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,16,17)/b9-8+
InChIKeyPYUQLHVFEKAEQZ-CMDGGOBGSA-N
MW291.30 g/mol
LogP1.60
Rot. Bonds6

About 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 6370521) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID6370521
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H17NO5/c1-3-20-14(18)8-9-15(19)21-10-13(17)16-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,16,17)/b9-8+
InChIKeyPYUQLHVFEKAEQZ-CMDGGOBGSA-N
XLogP1.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate (CID 6370521) is 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is PYUQLHVFEKAEQZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-20-14(18)8-9-15(19)21-10-13(17)16-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,16,17)/b9-8+.
What are the key properties of 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 291.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 6370521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).