[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C18H13BrN2O5 — CID 18280384

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O5/c19-12-7-5-11(6-8-12)15(22)10-26-16(23)9-21-18(25)14-4-2-1-3-13(14)17(24)20-21/h1-8H,9-10H2,(H,20,24)
InChIKeyJKCCPTZJWTXEPQ-UHFFFAOYSA-N
MW417.22 g/mol
LogP1.88
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 18280384) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID18280384
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O5/c19-12-7-5-11(6-8-12)15(22)10-26-16(23)9-21-18(25)14-4-2-1-3-13(14)17(24)20-21/h1-8H,9-10H2,(H,20,24)
InChIKeyJKCCPTZJWTXEPQ-UHFFFAOYSA-N
XLogP1.88
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619253
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165108
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619302
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619238
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
[2-(4-bromophenyl)-2-oxoethyl] 2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 41170271
(4-aminoquinazolin-2-yl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 27908304
(2-chloro-4-fluorophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 42967396
N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 4786503
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2997873

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 18280384) is [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is JKCCPTZJWTXEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c19-12-7-5-11(6-8-12)15(22)10-26-16(23)9-21-18(25)14-4-2-1-3-13(14)17(24)20-21/h1-8H,9-10H2,(H,20,24).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 417.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 18280384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).