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

C19H17N3O5 — CID 9228145

IUPACethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C19H17N3O5/c1-2-27-19(26)12-6-5-7-13(10-12)20-16(23)11-22-18(25)15-9-4-3-8-14(15)17(24)21-22/h3-10H,2,11H2,1H3,(H,20,23)(H,21,24)
InChIKeyDAOLWYXRQDGNLX-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.51
Rot. Bonds5

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

ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate (PubChem CID 9228145) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
PubChem CID9228145
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Nameethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C19H17N3O5/c1-2-27-19(26)12-6-5-7-13(10-12)20-16(23)11-22-18(25)15-9-4-3-8-14(15)17(24)21-22/h3-10H,2,11H2,1H3,(H,20,23)(H,21,24)
InChIKeyDAOLWYXRQDGNLX-UHFFFAOYSA-N
XLogP1.51
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]-N-(3-fluorophenyl)benzamide
CID 55886811
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide
CID 26757705
N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227
N-(3,5-dimethylphenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2083338
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
1-[2-(3-ethoxycarbonylanilino)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 82107940
ethyl 3-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate
CID 55415120
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 17477729
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 55355827
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate (CID 9228145) is ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate?
The InChIKey is DAOLWYXRQDGNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-2-27-19(26)12-6-5-7-13(10-12)20-16(23)11-22-18(25)15-9-4-3-8-14(15)17(24)21-22/h3-10H,2,11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate has a molecular weight of 367.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 9228145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).