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

C14H13Cl2NO5 — CID 6013597

IUPAC4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO5/c1-2-21-13(19)5-6-14(20)22-8-12(18)17-11-4-3-9(15)7-10(11)16/h3-7H,2,8H2,1H3,(H,17,18)/b6-5+
InChIKeyUKBAROXXKAZYTB-AATRIKPKSA-N
MW346.17 g/mol
LogP2.59
Rot. Bonds6

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

4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 6013597) has the molecular formula C14H13Cl2NO5 and a molecular weight of 346.17 g/mol. Its IUPAC name is 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID6013597
Molecular FormulaC14H13Cl2NO5
Molecular Weight346.17 g/mol
Exact Mass345.02
IUPAC Name4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO5/c1-2-21-13(19)5-6-14(20)22-8-12(18)17-11-4-3-9(15)7-10(11)16/h3-7H,2,8H2,1H3,(H,17,18)/b6-5+
InChIKeyUKBAROXXKAZYTB-AATRIKPKSA-N
XLogP2.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.59
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 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 6013597) is 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is UKBAROXXKAZYTB-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13Cl2NO5/c1-2-21-13(19)5-6-14(20)22-8-12(18)17-11-4-3-9(15)7-10(11)16/h3-7H,2,8H2,1H3,(H,17,18)/b6-5+.
What are the key properties of 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 346.17 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,4-dichloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 6013597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).