dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate

C21H20O6 — CID 13123169

IUPACdimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-26-20(24)18(21(25)27-2)16(19(23)15-11-7-4-8-12-15)13-17(22)14-9-5-3-6-10-14/h3-12,16,18H,13H2,1-2H3
InChIKeyXCYKEJXYTAKMFI-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.72
Rot. Bonds8

About dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate

dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate (PubChem CID 13123169) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate
PubChem CID13123169
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Namedimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-26-20(24)18(21(25)27-2)16(19(23)15-11-7-4-8-12-15)13-17(22)14-9-5-3-6-10-14/h3-12,16,18H,13H2,1-2H3
InChIKeyXCYKEJXYTAKMFI-UHFFFAOYSA-N
XLogP2.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-dioxo-1,4-diphenylbutan-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate (CID 13123169) is dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate is COC(=O)C(C(=O)OC)C(CC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate?
The InChIKey is XCYKEJXYTAKMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-26-20(24)18(21(25)27-2)16(19(23)15-11-7-4-8-12-15)13-17(22)14-9-5-3-6-10-14/h3-12,16,18H,13H2,1-2H3.
What are the key properties of dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate?
dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate has a molecular weight of 368.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,4-dioxo-1,4-diphenylbutan-2-yl)propanedioate is sourced from PubChem (CID 13123169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).