ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate

C21H19N3O6 — CID 7251533

IUPACethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H19N3O6/c1-2-29-21(28)15-9-5-6-10-16(15)22-18(25)12-30-19(26)11-17-13-7-3-4-8-14(13)20(27)24-23-17/h3-10H,2,11-12H2,1H3,(H,22,25)(H,24,27)
InChIKeyMIRIKELGRUNBBX-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.82
Rot. Bonds7

About ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate

ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate (PubChem CID 7251533) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
PubChem CID7251533
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Nameethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H19N3O6/c1-2-29-21(28)15-9-5-6-10-16(15)22-18(25)12-30-19(26)11-17-13-7-3-4-8-14(13)20(27)24-23-17/h3-10H,2,11-12H2,1H3,(H,22,25)(H,24,27)
InChIKeyMIRIKELGRUNBBX-UHFFFAOYSA-N
XLogP1.82
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2423105
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519944
N-(2-ethylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8839355
methyl 2-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 2625317
ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate
CID 2348289
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 2556380
ethyl 2-[[2-[2-(3,4-dimethylphenyl)acetyl]oxyacetyl]amino]benzoate
CID 7904826
ethyl 2-[[2-[2-(3-methylphenyl)acetyl]oxyacetyl]amino]benzoate
CID 71822818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate (CID 7251533) is ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate?
The InChIKey is MIRIKELGRUNBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-29-21(28)15-9-5-6-10-16(15)22-18(25)12-30-19(26)11-17-13-7-3-4-8-14(13)20(27)24-23-17/h3-10H,2,11-12H2,1H3,(H,22,25)(H,24,27).
What are the key properties of ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate?
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate has a molecular weight of 409.40 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7251533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).