diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate

C15H18Cl2O4 — CID 103972592

IUPACdiethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1ccc(Cl)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C15H18Cl2O4/c1-4-20-13(18)15(3,14(19)21-5-2)9-10-6-7-11(16)12(17)8-10/h6-8H,4-5,9H2,1-3H3
InChIKeyOVXSSANTTGJMRL-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.67
Rot. Bonds6

About diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate

diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate (PubChem CID 103972592) has the molecular formula C15H18Cl2O4 and a molecular weight of 333.21 g/mol. Its IUPAC name is diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
PubChem CID103972592
Molecular FormulaC15H18Cl2O4
Molecular Weight333.21 g/mol
Exact Mass332.06
IUPAC Namediethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1ccc(Cl)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C15H18Cl2O4/c1-4-20-13(18)15(3,14(19)21-5-2)9-10-6-7-11(16)12(17)8-10/h6-8H,4-5,9H2,1-3H3
InChIKeyOVXSSANTTGJMRL-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.67
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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Related Compounds

ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
CID 154142826
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate
CID 58271868
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
3-(3,4-dichlorophenyl)-2-hydroxy-2-methylpropanal
CID 66039817
3-(3,4-dichlorophenyl)-2-methoxy-2-methylpropanoic acid
CID 142389018
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 68837912
2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate
CID 175361678
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate (CID 103972592) is diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate is CCOC(=O)C(C)(Cc1ccc(Cl)c(Cl)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate?
The InChIKey is OVXSSANTTGJMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2O4/c1-4-20-13(18)15(3,14(19)21-5-2)9-10-6-7-11(16)12(17)8-10/h6-8H,4-5,9H2,1-3H3.
What are the key properties of diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate?
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate has a molecular weight of 333.21 g/mol, XLogP of 3.67, 6 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)methyl]-2-methylpropanedioate is sourced from PubChem (CID 103972592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).