ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

C19H16FNO4 — CID 21490757

IUPACethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2ccccc2F)C(=O)c2ccccc21
InChIInChI=1S/C19H16FNO4/c1-2-25-19(24)16-13-8-4-5-9-14(13)17(22)21(18(16)23)11-12-7-3-6-10-15(12)20/h3-10,16H,2,11H2,1H3
InChIKeyGWPOYCFFGYURSP-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.65
Rot. Bonds4

About ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 21490757) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID21490757
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Nameethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2ccccc2F)C(=O)c2ccccc21
InChIInChI=1S/C19H16FNO4/c1-2-25-19(24)16-13-8-4-5-9-14(13)17(22)21(18(16)23)11-12-7-3-6-10-15(12)20/h3-10,16H,2,11H2,1H3
InChIKeyGWPOYCFFGYURSP-UHFFFAOYSA-N
XLogP2.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.65
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 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 21490757) is ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)N(Cc2ccccc2F)C(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is GWPOYCFFGYURSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-2-25-19(24)16-13-8-4-5-9-14(13)17(22)21(18(16)23)11-12-7-3-6-10-15(12)20/h3-10,16H,2,11H2,1H3.
What are the key properties of ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 21490757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).