ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate

C18H15NO4 — CID 10686300

IUPACethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C18H15NO4/c1-2-23-18(22)15-13-10-6-7-11-14(13)16(20)19(17(15)21)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3
InChIKeyKWZLEMYEYLXROT-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.52
Rot. Bonds3

About ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate

ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate (PubChem CID 10686300) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate
PubChem CID10686300
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Nameethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C18H15NO4/c1-2-23-18(22)15-13-10-6-7-11-14(13)16(20)19(17(15)21)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3
InChIKeyKWZLEMYEYLXROT-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate (CID 10686300) is ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)N(c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate?
The InChIKey is KWZLEMYEYLXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-2-23-18(22)15-13-10-6-7-11-14(13)16(20)19(17(15)21)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate?
ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10686300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).