ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate

C18H22N2O3 — CID 162363975

IUPACethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(C3CC3)ccc2c1=O
InChIInChI=1S/C18H22N2O3/c1-4-23-16(21)10-20-18(22)14-8-7-13(12-5-6-12)9-15(14)17(19-20)11(2)3/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyVKJTVQHMHPOQNI-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.96
Rot. Bonds5

About ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate

ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate (PubChem CID 162363975) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate
PubChem CID162363975
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(C3CC3)ccc2c1=O
InChIInChI=1S/C18H22N2O3/c1-4-23-16(21)10-20-18(22)14-8-7-13(12-5-6-12)9-15(14)17(19-20)11(2)3/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyVKJTVQHMHPOQNI-UHFFFAOYSA-N
XLogP2.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate?
The IUPAC name of ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate (CID 162363975) is ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate is CCOC(=O)Cn1nc(C(C)C)c2cc(C3CC3)ccc2c1=O.
What is the InChIKey of ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate?
The InChIKey is VKJTVQHMHPOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-23-16(21)10-20-18(22)14-8-7-13(12-5-6-12)9-15(14)17(19-20)11(2)3/h7-9,11-12H,4-6,10H2,1-3H3.
What are the key properties of ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate?
ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate has a molecular weight of 314.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate is sourced from PubChem (CID 162363975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).