[2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate

C14H17NO5 — CID 2355138

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H17NO5/c1-4-5-14(17)20-9-13(16)15-10-6-7-11(18-2)12(8-10)19-3/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+
InChIKeyOTLHHTLJROIBCS-SNAWJCMRSA-N
MW279.29 g/mol
LogP1.76
Rot. Bonds6

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2355138) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2355138
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H17NO5/c1-4-5-14(17)20-9-13(16)15-10-6-7-11(18-2)12(8-10)19-3/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+
InChIKeyOTLHHTLJROIBCS-SNAWJCMRSA-N
XLogP1.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.76
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 [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate (CID 2355138) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is OTLHHTLJROIBCS-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-5-14(17)20-9-13(16)15-10-6-7-11(18-2)12(8-10)19-3/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 279.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2355138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).