ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate

C19H17NO4 — CID 13038634

IUPACethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO4/c1-2-24-18(22)11-13-7-9-15(10-8-13)20-17(21)12-14-5-3-4-6-16(14)19(20)23/h3-10H,2,11-12H2,1H3
InChIKeySDFLYUDGWLCNDI-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.52
Rot. Bonds4

About ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate

ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate (PubChem CID 13038634) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate
PubChem CID13038634
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO4/c1-2-24-18(22)11-13-7-9-15(10-8-13)20-17(21)12-14-5-3-4-6-16(14)19(20)23/h3-10H,2,11-12H2,1H3
InChIKeySDFLYUDGWLCNDI-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate (CID 13038634) is ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate?
The InChIKey is SDFLYUDGWLCNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-24-18(22)11-13-7-9-15(10-8-13)20-17(21)12-14-5-3-4-6-16(14)19(20)23/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate?
ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate has a molecular weight of 323.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]acetate is sourced from PubChem (CID 13038634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).