dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate

C18H23ClO6 — CID 62706789

IUPACdimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(COC(=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClO6/c1-18(2,3)17(22)25-10-13(11-6-8-12(19)9-7-11)14(15(20)23-4)16(21)24-5/h6-9,13-14H,10H2,1-5H3
InChIKeyWDQCFRSHTHKDJX-UHFFFAOYSA-N
MW370.83 g/mol
LogP2.98
Rot. Bonds6

About dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate

dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate (PubChem CID 62706789) has the molecular formula C18H23ClO6 and a molecular weight of 370.83 g/mol. Its IUPAC name is dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate
PubChem CID62706789
Molecular FormulaC18H23ClO6
Molecular Weight370.83 g/mol
Exact Mass370.12
IUPAC Namedimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(COC(=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClO6/c1-18(2,3)17(22)25-10-13(11-6-8-12(19)9-7-11)14(15(20)23-4)16(21)24-5/h6-9,13-14H,10H2,1-5H3
InChIKeyWDQCFRSHTHKDJX-UHFFFAOYSA-N
XLogP2.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate (CID 62706789) is dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate is COC(=O)C(C(=O)OC)C(COC(=O)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate?
The InChIKey is WDQCFRSHTHKDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO6/c1-18(2,3)17(22)25-10-13(11-6-8-12(19)9-7-11)14(15(20)23-4)16(21)24-5/h6-9,13-14H,10H2,1-5H3.
What are the key properties of dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate?
dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate has a molecular weight of 370.83 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate is sourced from PubChem (CID 62706789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).