diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate

C14H15ClO6 — CID 138567192

IUPACdiethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate
SMILESCCOC(=O)/C(O)=C(\Oc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C14H15ClO6/c1-3-19-13(17)11(16)12(14(18)20-4-2)21-10-7-5-9(15)6-8-10/h5-8,16H,3-4H2,1-2H3/b12-11+
InChIKeyITXAGVNBTNCNAB-VAWYXSNFSA-N
MW314.72 g/mol
LogP2.61
Rot. Bonds6

About diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate

diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate (PubChem CID 138567192) has the molecular formula C14H15ClO6 and a molecular weight of 314.72 g/mol. Its IUPAC name is diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate
PubChem CID138567192
Molecular FormulaC14H15ClO6
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Namediethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate
SMILESCCOC(=O)/C(O)=C(\Oc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C14H15ClO6/c1-3-19-13(17)11(16)12(14(18)20-4-2)21-10-7-5-9(15)6-8-10/h5-8,16H,3-4H2,1-2H3/b12-11+
InChIKeyITXAGVNBTNCNAB-VAWYXSNFSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
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ethyl 2-[(4-chlorophenyl)methylidene]butanoate
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(4-chlorophenyl) 2-oxopropanoate
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(4-chlorophenyl) 2-bromobutanoate
CID 54235424
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091
(4-chlorophenyl) acetate
CID 13410
1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
N-(4-chlorophenoxy)propanamide
CID 87714410
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
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CID 6422740

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate?
The IUPAC name of diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate (CID 138567192) is diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate?
The canonical SMILES for diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate is CCOC(=O)/C(O)=C(\Oc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate?
The InChIKey is ITXAGVNBTNCNAB-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H15ClO6/c1-3-19-13(17)11(16)12(14(18)20-4-2)21-10-7-5-9(15)6-8-10/h5-8,16H,3-4H2,1-2H3/b12-11+.
What are the key properties of diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate?
diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate has a molecular weight of 314.72 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(4-chlorophenoxy)-3-hydroxybut-2-enedioate is sourced from PubChem (CID 138567192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).