3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate

C16H17ClO7 — CID 59052319

IUPAC3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(=O)C(c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H17ClO7/c1-4-24-16(21)13(18)11(9-5-7-10(17)8-6-9)12(14(19)22-2)15(20)23-3/h5-8,11-12H,4H2,1-3H3
InChIKeyGRLXMZCUEUKWEL-UHFFFAOYSA-N
MW356.76 g/mol
LogP1.52
Rot. Bonds7

About 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate

3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate (PubChem CID 59052319) has the molecular formula C16H17ClO7 and a molecular weight of 356.76 g/mol. Its IUPAC name is 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate
PubChem CID59052319
Molecular FormulaC16H17ClO7
Molecular Weight356.76 g/mol
Exact Mass356.07
IUPAC Name3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(=O)C(c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H17ClO7/c1-4-24-16(21)13(18)11(9-5-7-10(17)8-6-9)12(14(19)22-2)15(20)23-3/h5-8,11-12H,4H2,1-3H3
InChIKeyGRLXMZCUEUKWEL-UHFFFAOYSA-N
XLogP1.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate?
The IUPAC name of 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate (CID 59052319) is 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate?
The canonical SMILES for 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate is CCOC(=O)C(=O)C(c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate?
The InChIKey is GRLXMZCUEUKWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO7/c1-4-24-16(21)13(18)11(9-5-7-10(17)8-6-9)12(14(19)22-2)15(20)23-3/h5-8,11-12H,4H2,1-3H3.
What are the key properties of 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate?
3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate has a molecular weight of 356.76 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate is sourced from PubChem (CID 59052319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).