ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate

C15H17NO4 — CID 82777279

IUPACethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)9-12(17)10-16-8-7-11-5-3-4-6-13(11)15(16)19/h3-8,12,17H,2,9-10H2,1H3
InChIKeyHKRPXZURMFRZLF-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.32
Rot. Bonds5

About ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate

ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate (PubChem CID 82777279) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate
PubChem CID82777279
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)9-12(17)10-16-8-7-11-5-3-4-6-13(11)15(16)19/h3-8,12,17H,2,9-10H2,1H3
InChIKeyHKRPXZURMFRZLF-UHFFFAOYSA-N
XLogP1.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate (CID 82777279) is ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate is CCOC(=O)CC(O)Cn1ccc2ccccc2c1=O.
What is the InChIKey of ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate?
The InChIKey is HKRPXZURMFRZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-20-14(18)9-12(17)10-16-8-7-11-5-3-4-6-13(11)15(16)19/h3-8,12,17H,2,9-10H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate?
ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate has a molecular weight of 275.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate is sourced from PubChem (CID 82777279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).