diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate

C23H22O6 — CID 22764008

IUPACdiethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccccc1-c1cc(=O)c2ccccc2o1
InChIInChI=1S/C23H22O6/c1-4-27-21(25)23(3,22(26)28-5-2)17-12-8-6-10-15(17)20-14-18(24)16-11-7-9-13-19(16)29-20/h6-14H,4-5H2,1-3H3
InChIKeyDLLZQFFNDVNTQZ-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.84
Rot. Bonds6

About diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate

diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate (PubChem CID 22764008) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate
PubChem CID22764008
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Namediethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccccc1-c1cc(=O)c2ccccc2o1
InChIInChI=1S/C23H22O6/c1-4-27-21(25)23(3,22(26)28-5-2)17-12-8-6-10-15(17)20-14-18(24)16-11-7-9-13-19(16)29-20/h6-14H,4-5H2,1-3H3
InChIKeyDLLZQFFNDVNTQZ-UHFFFAOYSA-N
XLogP3.84
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.84
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 diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate (CID 22764008) is diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)c1ccccc1-c1cc(=O)c2ccccc2o1.
What is the InChIKey of diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate?
The InChIKey is DLLZQFFNDVNTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-4-27-21(25)23(3,22(26)28-5-2)17-12-8-6-10-15(17)20-14-18(24)16-11-7-9-13-19(16)29-20/h6-14H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate?
diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate has a molecular weight of 394.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate is sourced from PubChem (CID 22764008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).