ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate

C19H19N3O3 — CID 657487

IUPACethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CCc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C19H19N3O3/c1-2-25-18(23)13-17-15-8-3-4-9-16(15)19(24)22(21-17)12-10-14-7-5-6-11-20-14/h3-9,11H,2,10,12-13H2,1H3
InChIKeyRYOXHMOOTCSQSZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate

ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate (PubChem CID 657487) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate
PubChem CID657487
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CCc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C19H19N3O3/c1-2-25-18(23)13-17-15-8-3-4-9-16(15)19(24)22(21-17)12-10-14-7-5-6-11-20-14/h3-9,11H,2,10,12-13H2,1H3
InChIKeyRYOXHMOOTCSQSZ-UHFFFAOYSA-N
XLogP2.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate (CID 657487) is ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate is CCOC(=O)Cc1nn(CCc2ccccn2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate?
The InChIKey is RYOXHMOOTCSQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-25-18(23)13-17-15-8-3-4-9-16(15)19(24)22(21-17)12-10-14-7-5-6-11-20-14/h3-9,11H,2,10,12-13H2,1H3.
What are the key properties of ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate?
ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate has a molecular weight of 337.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]acetate is sourced from PubChem (CID 657487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).