ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate

C20H19NO3 — CID 12737530

IUPACethyl 1-phenacyl-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1CC(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-2-24-20(23)21-13-12-15-8-6-7-11-17(15)18(21)14-19(22)16-9-4-3-5-10-16/h3-13,18H,2,14H2,1H3
InChIKeyIJPCZXUYIPQVJR-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.44
Rot. Bonds4

About ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate

ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate (PubChem CID 12737530) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenacyl-1H-isoquinoline-2-carboxylate
PubChem CID12737530
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nameethyl 1-phenacyl-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1CC(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-2-24-20(23)21-13-12-15-8-6-7-11-17(15)18(21)14-19(22)16-9-4-3-5-10-16/h3-13,18H,2,14H2,1H3
InChIKeyIJPCZXUYIPQVJR-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate (CID 12737530) is ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2C1CC(=O)c1ccccc1.
What is the InChIKey of ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate?
The InChIKey is IJPCZXUYIPQVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-24-20(23)21-13-12-15-8-6-7-11-17(15)18(21)14-19(22)16-9-4-3-5-10-16/h3-13,18H,2,14H2,1H3.
What are the key properties of ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate?
ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenacyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 12737530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).