[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate

C13H14ClNO4 — CID 2370685

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H14ClNO4/c1-3-4-13(17)19-8-12(16)15-9-5-6-11(18-2)10(14)7-9/h3-7H,8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyXRCUHSZVAFDCBM-ONEGZZNKSA-N
MW283.71 g/mol
LogP2.41
Rot. Bonds5

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2370685) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2370685
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H14ClNO4/c1-3-4-13(17)19-8-12(16)15-9-5-6-11(18-2)10(14)7-9/h3-7H,8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyXRCUHSZVAFDCBM-ONEGZZNKSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate (CID 2370685) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is XRCUHSZVAFDCBM-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-3-4-13(17)19-8-12(16)15-9-5-6-11(18-2)10(14)7-9/h3-7H,8H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 283.71 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2370685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).