dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate

C12H12Cl2O4 — CID 103972399

IUPACdimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C12H12Cl2O4/c1-17-11(15)8(12(16)18-2)6-7-9(13)4-3-5-10(7)14/h3-5,8H,6H2,1-2H3
InChIKeyZSSFCNIFVORNGA-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.50
Rot. Bonds4

About dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate

dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate (PubChem CID 103972399) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
PubChem CID103972399
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Namedimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C12H12Cl2O4/c1-17-11(15)8(12(16)18-2)6-7-9(13)4-3-5-10(7)14/h3-5,8H,6H2,1-2H3
InChIKeyZSSFCNIFVORNGA-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.50
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

dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
2-[(2,6-dichlorophenyl)methyl]propanedioic acid
CID 170895382
methyl 3-(2-chloro-6-ethylphenyl)-2-methylpropanoate
CID 142833318
2-amino-3-(2,6-dichlorophenyl)-N-methylpropanamide
CID 22946175
methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
CID 22898731
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate
CID 129363549
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
CID 94276263
5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one
CID 103344124
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate (CID 103972399) is dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate is COC(=O)C(Cc1c(Cl)cccc1Cl)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate?
The InChIKey is ZSSFCNIFVORNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-17-11(15)8(12(16)18-2)6-7-9(13)4-3-5-10(7)14/h3-5,8H,6H2,1-2H3.
What are the key properties of dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate?
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate has a molecular weight of 291.13 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate is sourced from PubChem (CID 103972399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).