diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate

C24H25NO9 — CID 134850576

IUPACdiethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C24H25NO9/c1-5-32-20(27)18(21(28)33-6-2)24(23(30)34-7-3)17-13-15-11-9-8-10-14(15)12-16(17)19(26)25(31-4)22(24)29/h8-13,18H,5-7H2,1-4H3
InChIKeyDHUISCWTIZWXGG-UHFFFAOYSA-N
MW471.46 g/mol
LogP1.93
Rot. Bonds8

About diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate

diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate (PubChem CID 134850576) has the molecular formula C24H25NO9 and a molecular weight of 471.46 g/mol. Its IUPAC name is diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate
PubChem CID134850576
Molecular FormulaC24H25NO9
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C24H25NO9/c1-5-32-20(27)18(21(28)33-6-2)24(23(30)34-7-3)17-13-15-11-9-8-10-14(15)12-16(17)19(26)25(31-4)22(24)29/h8-13,18H,5-7H2,1-4H3
InChIKeyDHUISCWTIZWXGG-UHFFFAOYSA-N
XLogP1.93
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 51.93
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'}

Analyze diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate (CID 134850576) is diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate?
The InChIKey is DHUISCWTIZWXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO9/c1-5-32-20(27)18(21(28)33-6-2)24(23(30)34-7-3)17-13-15-11-9-8-10-14(15)12-16(17)19(26)25(31-4)22(24)29/h8-13,18H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate?
diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate has a molecular weight of 471.46 g/mol, XLogP of 1.93, 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-dioxobenzo[g]isoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).