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

C20H22BrNO9 — CID 134850575

IUPACdiethyl 2-(6-bromo-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)c2ccc(Br)cc21
InChIInChI=1S/C20H22BrNO9/c1-5-29-16(24)14(17(25)30-6-2)20(19(27)31-7-3)13-10-11(21)8-9-12(13)15(23)22(28-4)18(20)26/h8-10,14H,5-7H2,1-4H3
InChIKeyQJQZVQRFTPKZGO-UHFFFAOYSA-N
MW500.30 g/mol
LogP1.54
Rot. Bonds8

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

diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate (PubChem CID 134850575) has the molecular formula C20H22BrNO9 and a molecular weight of 500.30 g/mol. Its IUPAC name is diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
PubChem CID134850575
Molecular FormulaC20H22BrNO9
Molecular Weight500.30 g/mol
Exact Mass499.05
IUPAC Namediethyl 2-(6-bromo-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)c2ccc(Br)cc21
InChIInChI=1S/C20H22BrNO9/c1-5-29-16(24)14(17(25)30-6-2)20(19(27)31-7-3)13-10-11(21)8-9-12(13)15(23)22(28-4)18(20)26/h8-10,14H,5-7H2,1-4H3
InChIKeyQJQZVQRFTPKZGO-UHFFFAOYSA-N
XLogP1.54
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 51.54
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-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate (CID 134850575) is diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(6-bromo-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)c2ccc(Br)cc21.
What is the InChIKey of diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate?
The InChIKey is QJQZVQRFTPKZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO9/c1-5-29-16(24)14(17(25)30-6-2)20(19(27)31-7-3)13-10-11(21)8-9-12(13)15(23)22(28-4)18(20)26/h8-10,14H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate?
diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate has a molecular weight of 500.30 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).