[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C22H21N3O5 — CID 7432641

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O5/c1-2-5-20(27)23-15-10-8-14(9-11-15)19(26)13-30-21(28)12-18-16-6-3-4-7-17(16)22(29)25-24-18/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,27)(H,25,29)
InChIKeyZDXXEQUUMOQDRV-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.63
Rot. Bonds8

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7432641) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7432641
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O5/c1-2-5-20(27)23-15-10-8-14(9-11-15)19(26)13-30-21(28)12-18-16-6-3-4-7-17(16)22(29)25-24-18/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,27)(H,25,29)
InChIKeyZDXXEQUUMOQDRV-UHFFFAOYSA-N
XLogP2.63
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 8832838
ethyl 4-[[2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]acetyl]amino]benzoate
CID 42570552
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789862
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251476
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46804911
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789942
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519899
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7251533

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7432641) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CCCC(=O)Nc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is ZDXXEQUUMOQDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-2-5-20(27)23-15-10-8-14(9-11-15)19(26)13-30-21(28)12-18-16-6-3-4-7-17(16)22(29)25-24-18/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,27)(H,25,29).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 407.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7432641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).