ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate

C15H18N2O3 — CID 793412

IUPACethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
SMILESCCOC(=O)CCc1nn(CC)c(=O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-3-17-15(19)12-8-6-5-7-11(12)13(16-17)9-10-14(18)20-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyZLONUWFODDPVIT-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.91
Rot. Bonds5

About ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate

ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate (PubChem CID 793412) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
PubChem CID793412
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
SMILESCCOC(=O)CCc1nn(CC)c(=O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-3-17-15(19)12-8-6-5-7-11(12)13(16-17)9-10-14(18)20-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyZLONUWFODDPVIT-UHFFFAOYSA-N
XLogP1.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate?
The IUPAC name of ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate (CID 793412) is ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate is CCOC(=O)CCc1nn(CC)c(=O)c2ccccc12.
What is the InChIKey of ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate?
The InChIKey is ZLONUWFODDPVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-17-15(19)12-8-6-5-7-11(12)13(16-17)9-10-14(18)20-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate?
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate has a molecular weight of 274.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate is sourced from PubChem (CID 793412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).