2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate

C21H17BrN2O4 — CID 55762312

IUPAC2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate
SMILESCc1nn(CC(=O)OCCc2cc3cc(Br)ccc3o2)c(=O)c2ccccc12
InChIInChI=1S/C21H17BrN2O4/c1-13-17-4-2-3-5-18(17)21(26)24(23-13)12-20(25)27-9-8-16-11-14-10-15(22)6-7-19(14)28-16/h2-7,10-11H,8-9,12H2,1H3
InChIKeyWZKVNMROQJCLCU-UHFFFAOYSA-N
MW441.28 g/mol
LogP4.00
Rot. Bonds5

About 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate

2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate (PubChem CID 55762312) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate
PubChem CID55762312
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate
SMILESCc1nn(CC(=O)OCCc2cc3cc(Br)ccc3o2)c(=O)c2ccccc12
InChIInChI=1S/C21H17BrN2O4/c1-13-17-4-2-3-5-18(17)21(26)24(23-13)12-20(25)27-9-8-16-11-14-10-15(22)6-7-19(14)28-16/h2-7,10-11H,8-9,12H2,1H3
InChIKeyWZKVNMROQJCLCU-UHFFFAOYSA-N
XLogP4.00
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate with MolForge

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 55762404
2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55698044
2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate
CID 78883119
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
4-methyl-2-(2-oxobutyl)phthalazin-1-one
CID 70794390
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 36655132
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylphenyl)acetamide
CID 17129197
3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
CID 16610971
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
CID 162732013
2-(4-methyl-1-oxophthalazin-2-yl)-N-naphthalen-1-ylacetamide
CID 46518026
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
CID 75123935
2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 35375171

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate (CID 55762312) is 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate is Cc1nn(CC(=O)OCCc2cc3cc(Br)ccc3o2)c(=O)c2ccccc12.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate?
The InChIKey is WZKVNMROQJCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4/c1-13-17-4-2-3-5-18(17)21(26)24(23-13)12-20(25)27-9-8-16-11-14-10-15(22)6-7-19(14)28-16/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate?
2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate has a molecular weight of 441.28 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate is sourced from PubChem (CID 55762312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).