ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate

C28H31BrN4O6 — CID 161392334

IUPACethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(C)c2ccccc2c1=O.CCOC(=O)C(C)n1nc(CBr)c2ccccc2c1=O
InChIInChI=1S/C14H15BrN2O3.C14H16N2O3/c1-3-20-14(19)9(2)17-13(18)11-7-5-4-6-10(11)12(8-15)16-17;1-4-19-14(18)10(3)16-13(17)12-8-6-5-7-11(12)9(2)15-16/h4-7,9H,3,8H2,1-2H3;5-8,10H,4H2,1-3H3
InChIKeyVTDMUFJSCOIGDV-UHFFFAOYSA-N
MW599.48 g/mol
LogP4.24
Rot. Bonds7

About ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate

ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate (PubChem CID 161392334) has the molecular formula C28H31BrN4O6 and a molecular weight of 599.48 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate
PubChem CID161392334
Molecular FormulaC28H31BrN4O6
Molecular Weight599.48 g/mol
Exact Mass598.14
IUPAC Nameethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(C)c2ccccc2c1=O.CCOC(=O)C(C)n1nc(CBr)c2ccccc2c1=O
InChIInChI=1S/C14H15BrN2O3.C14H16N2O3/c1-3-20-14(19)9(2)17-13(18)11-7-5-4-6-10(11)12(8-15)16-17;1-4-19-14(18)10(3)16-13(17)12-8-6-5-7-11(12)9(2)15-16/h4-7,9H,3,8H2,1-2H3;5-8,10H,4H2,1-3H3
InChIKeyVTDMUFJSCOIGDV-UHFFFAOYSA-N
XLogP4.24
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-oxo-4-phenylphthalazin-2-yl)propanoate
CID 3810481
N,N-diethyl-2-(4-methyl-1-oxophthalazin-2-yl)propanamide
CID 4193857
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
ethyl 2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]propanoate
CID 16846737
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
ethyl (2S)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]propanoate
CID 7662608
ethyl (2S)-2-(2-oxo-1-pyridinyl)propanoate
CID 66650045
ethyl (2R)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanoate
CID 1426430
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
4-methyl-2-(2-oxobutyl)phthalazin-1-one
CID 70794390
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate?
The IUPAC name of ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate (CID 161392334) is ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate is CCOC(=O)C(C)n1nc(C)c2ccccc2c1=O.CCOC(=O)C(C)n1nc(CBr)c2ccccc2c1=O.
What is the InChIKey of ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate?
The InChIKey is VTDMUFJSCOIGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3.C14H16N2O3/c1-3-20-14(19)9(2)17-13(18)11-7-5-4-6-10(11)12(8-15)16-17;1-4-19-14(18)10(3)16-13(17)12-8-6-5-7-11(12)9(2)15-16/h4-7,9H,3,8H2,1-2H3;5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate?
ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate has a molecular weight of 599.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)-1-oxophthalazin-2-yl]propanoate;ethyl 2-(4-methyl-1-oxophthalazin-2-yl)propanoate is sourced from PubChem (CID 161392334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).