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

C20H23NO9 — CID 134850405

IUPACdiethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccccc21
InChIInChI=1S/C20H23NO9/c1-5-28-16(23)14(17(24)29-6-2)20(19(26)30-7-3)13-11-9-8-10-12(13)15(22)21(27-4)18(20)25/h8-11,14H,5-7H2,1-4H3
InChIKeyMPHOUKMOLRIOON-UHFFFAOYSA-N
MW421.40 g/mol
LogP0.77
Rot. Bonds8

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

diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate (PubChem CID 134850405) has the molecular formula C20H23NO9 and a molecular weight of 421.40 g/mol. Its IUPAC name is diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
PubChem CID134850405
Molecular FormulaC20H23NO9
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccccc21
InChIInChI=1S/C20H23NO9/c1-5-28-16(23)14(17(24)29-6-2)20(19(26)30-7-3)13-11-9-8-10-12(13)15(22)21(27-4)18(20)25/h8-11,14H,5-7H2,1-4H3
InChIKeyMPHOUKMOLRIOON-UHFFFAOYSA-N
XLogP0.77
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 50.77
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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Related Compounds

2-Hydroxy-4-methoxycarbonylisoquinoline-1,3(2H,4H)-dione
CID 51355456
Diethyl 2-(4-ethoxycarbonyl-6-fluoro-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850772
Methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 10091769
methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate
CID 67985532
Ethyl 4-methyl-1,3-dioxoisoquinoline-4-carboxylate
CID 123288503
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850266
Diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850575
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate
CID 134850576
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-7-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850577
Diethyl 2-(6-chloro-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850767
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate
CID 134850768
Dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
CID 134850769

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate (CID 134850405) is diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccccc21.
What is the InChIKey of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate?
The InChIKey is MPHOUKMOLRIOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO9/c1-5-28-16(23)14(17(24)29-6-2)20(19(26)30-7-3)13-11-9-8-10-12(13)15(22)21(27-4)18(20)25/h8-11,14H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate?
diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate has a molecular weight of 421.40 g/mol, XLogP of 0.77, 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-1,3-dioxoisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).