diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate

C25H26O7 — CID 102223792

IUPACdiethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Cc1cc(=O)c2ccccc2o1)c1ccc(OC)cc1
InChIInChI=1S/C25H26O7/c1-4-30-24(27)23(25(28)31-5-2)20(16-10-12-17(29-3)13-11-16)14-18-15-21(26)19-8-6-7-9-22(19)32-18/h6-13,15,20,23H,4-5,14H2,1-3H3
InChIKeyXPPUMLYJZONVFL-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.87
Rot. Bonds9

About diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate

diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate (PubChem CID 102223792) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate
PubChem CID102223792
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Namediethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Cc1cc(=O)c2ccccc2o1)c1ccc(OC)cc1
InChIInChI=1S/C25H26O7/c1-4-30-24(27)23(25(28)31-5-2)20(16-10-12-17(29-3)13-11-16)14-18-15-21(26)19-8-6-7-9-22(19)32-18/h6-13,15,20,23H,4-5,14H2,1-3H3
InChIKeyXPPUMLYJZONVFL-UHFFFAOYSA-N
XLogP3.87
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate (CID 102223792) is diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Cc1cc(=O)c2ccccc2o1)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate?
The InChIKey is XPPUMLYJZONVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-4-30-24(27)23(25(28)31-5-2)20(16-10-12-17(29-3)13-11-16)14-18-15-21(26)19-8-6-7-9-22(19)32-18/h6-13,15,20,23H,4-5,14H2,1-3H3.
What are the key properties of diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate?
diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate has a molecular weight of 438.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(4-methoxyphenyl)-2-(4-oxochromen-2-yl)ethyl]propanedioate is sourced from PubChem (CID 102223792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).