diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate

C21H25NO9 — CID 134850266

IUPACdiethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc(C)cc21
InChIInChI=1S/C21H25NO9/c1-6-29-17(24)15(18(25)30-7-2)21(20(27)31-8-3)14-11-12(4)9-10-13(14)16(23)22(28-5)19(21)26/h9-11,15H,6-8H2,1-5H3
InChIKeyIVKLSRJXVZWGQK-UHFFFAOYSA-N
MW435.43 g/mol
LogP1.08
Rot. Bonds8

About diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate

diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate (PubChem CID 134850266) has the molecular formula C21H25NO9 and a molecular weight of 435.43 g/mol. Its IUPAC name is diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate
PubChem CID134850266
Molecular FormulaC21H25NO9
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc(C)cc21
InChIInChI=1S/C21H25NO9/c1-6-29-17(24)15(18(25)30-7-2)21(20(27)31-8-3)14-11-12(4)9-10-13(14)16(23)22(28-5)19(21)26/h9-11,15H,6-8H2,1-5H3
InChIKeyIVKLSRJXVZWGQK-UHFFFAOYSA-N
XLogP1.08
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate (CID 134850266) is diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc(C)cc21.
What is the InChIKey of diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate?
The InChIKey is IVKLSRJXVZWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO9/c1-6-29-17(24)15(18(25)30-7-2)21(20(27)31-8-3)14-11-12(4)9-10-13(14)16(23)22(28-5)19(21)26/h9-11,15H,6-8H2,1-5H3.
What are the key properties of diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate?
diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate has a molecular weight of 435.43 g/mol, XLogP of 1.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).