dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate

C11H10Cl2O5 — CID 13361971

IUPACdimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(C(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O5/c1-17-9(14)11(16,10(15)18-2)6-3-4-7(12)8(13)5-6/h3-5,16H,1-2H3
InChIKeyGQHFODUOFXAYFV-UHFFFAOYSA-N
MW293.10 g/mol
LogP1.53
Rot. Bonds3

About dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate

dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate (PubChem CID 13361971) has the molecular formula C11H10Cl2O5 and a molecular weight of 293.10 g/mol. Its IUPAC name is dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate
PubChem CID13361971
Molecular FormulaC11H10Cl2O5
Molecular Weight293.10 g/mol
Exact Mass291.99
IUPAC Namedimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(C(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O5/c1-17-9(14)11(16,10(15)18-2)6-3-4-7(12)8(13)5-6/h3-5,16H,1-2H3
InChIKeyGQHFODUOFXAYFV-UHFFFAOYSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chlorobenzilate
CID 10522
BAJ 2740-ketohydroxy
CID 139596637
Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 89439
Methyl 2-(3-chlorophenyl)-2-hydroxyacetate
CID 14916085
2-(3,4-Dichlorophenyl)-2-hydroxyacetic acid
CID 221275
2-(3,4-Dichlorophenyl)-2-methoxyacetic acid
CID 4552728
2-(3,4-Dichlorophenyl)-2-hydroxypropanoic acid
CID 99842
Diethyl 2-(3,4-dichlorophenyl)malonate
CID 6710867
2-(4-Chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
Benzeneacetic acid, 3,4-dichloro-alpha-(hydroxymethyl)-, methyl ester
CID 119030984
4-Chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetic acid
CID 32110
Methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 13794067

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate?
The IUPAC name of dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate (CID 13361971) is dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate.
What is the SMILES notation for dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate?
The canonical SMILES for dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate is COC(=O)C(O)(C(=O)OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate?
The InChIKey is GQHFODUOFXAYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O5/c1-17-9(14)11(16,10(15)18-2)6-3-4-7(12)8(13)5-6/h3-5,16H,1-2H3.
What are the key properties of dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate?
dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate has a molecular weight of 293.10 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,4-dichlorophenyl)-2-hydroxypropanedioate is sourced from PubChem (CID 13361971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).