ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate

C20H20N2O3 — CID 895376

IUPACethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
SMILESCCOC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O3/c1-3-25-18(23)12-13-22-20(24)17-7-5-4-6-16(17)19(21-22)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3
InChIKeySXSXIOBOHKRHOB-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.33
Rot. Bonds5

About ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate

ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate (PubChem CID 895376) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
PubChem CID895376
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
SMILESCCOC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O3/c1-3-25-18(23)12-13-22-20(24)17-7-5-4-6-16(17)19(21-22)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3
InChIKeySXSXIOBOHKRHOB-UHFFFAOYSA-N
XLogP3.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propylpropanamide
CID 2024185
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2001510
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
ethyl 2-[4-(2-methylphenyl)-1-oxophthalazin-2-yl]acetate
CID 110193707
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412
2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one
CID 36698797
ethyl 3-(benzotriazol-2-yl)propanoate
CID 3783568
2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(4-methylphenyl)acetamide
CID 23854431
N-benzyl-3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propanamide
CID 1287300
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-(1-oxo-4-phenylphthalazin-2-yl)propanoate
CID 3810481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate (CID 895376) is ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate is CCOC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O.
What is the InChIKey of ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate?
The InChIKey is SXSXIOBOHKRHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-25-18(23)12-13-22-20(24)17-7-5-4-6-16(17)19(21-22)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate?
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate has a molecular weight of 336.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate is sourced from PubChem (CID 895376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).