diethyl 2-(3,4-dichlorophenyl)propanedioate

C13H14Cl2O4 — CID 6710867

IUPACdiethyl 2-(3,4-dichlorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O4/c1-3-18-12(16)11(13(17)19-4-2)8-5-6-9(14)10(15)7-8/h5-7,11H,3-4H2,1-2H3
InChIKeyGZSMDWSQPZMQDV-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.20
Rot. Bonds5

About diethyl 2-(3,4-dichlorophenyl)propanedioate

diethyl 2-(3,4-dichlorophenyl)propanedioate (PubChem CID 6710867) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is diethyl 2-(3,4-dichlorophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,4-dichlorophenyl)propanedioate
PubChem CID6710867
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Namediethyl 2-(3,4-dichlorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O4/c1-3-18-12(16)11(13(17)19-4-2)8-5-6-9(14)10(15)7-8/h5-7,11H,3-4H2,1-2H3
InChIKeyGZSMDWSQPZMQDV-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,4-dichlorophenyl)propanedioate?
The IUPAC name of diethyl 2-(3,4-dichlorophenyl)propanedioate (CID 6710867) is diethyl 2-(3,4-dichlorophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(3,4-dichlorophenyl)propanedioate?
The canonical SMILES for diethyl 2-(3,4-dichlorophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of diethyl 2-(3,4-dichlorophenyl)propanedioate?
The InChIKey is GZSMDWSQPZMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-3-18-12(16)11(13(17)19-4-2)8-5-6-9(14)10(15)7-8/h5-7,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3,4-dichlorophenyl)propanedioate?
diethyl 2-(3,4-dichlorophenyl)propanedioate has a molecular weight of 305.16 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,4-dichlorophenyl)propanedioate is sourced from PubChem (CID 6710867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).