diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate

C26H27NO9 — CID 134850768

IUPACdiethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C26H27NO9/c1-5-34-22(29)20(23(30)35-6-2)26(25(32)36-7-3)19-15-17(16-11-9-8-10-12-16)13-14-18(19)21(28)27(33-4)24(26)31/h8-15,20H,5-7H2,1-4H3
InChIKeyHEQHTNWGKBNFSH-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.44
Rot. Bonds9

About diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate

diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate (PubChem CID 134850768) has the molecular formula C26H27NO9 and a molecular weight of 497.50 g/mol. Its IUPAC name is diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate
PubChem CID134850768
Molecular FormulaC26H27NO9
Molecular Weight497.50 g/mol
Exact Mass497.17
IUPAC Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C26H27NO9/c1-5-34-22(29)20(23(30)35-6-2)26(25(32)36-7-3)19-15-17(16-11-9-8-10-12-16)13-14-18(19)21(28)27(33-4)24(26)31/h8-15,20H,5-7H2,1-4H3
InChIKeyHEQHTNWGKBNFSH-UHFFFAOYSA-N
XLogP2.44
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.44
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-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate (CID 134850768) is diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc(-c3ccccc3)cc21.
What is the InChIKey of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate?
The InChIKey is HEQHTNWGKBNFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO9/c1-5-34-22(29)20(23(30)35-6-2)26(25(32)36-7-3)19-15-17(16-11-9-8-10-12-16)13-14-18(19)21(28)27(33-4)24(26)31/h8-15,20H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate?
diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate has a molecular weight of 497.50 g/mol, XLogP of 2.44, 9 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-dioxo-6-phenylisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).