3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C20H17N3O6 — CID 2388769

IUPAC3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H17N3O6/c1-2-29-20(28)12-7-9-13(10-8-12)21-16(24)11-23-18(25)15-6-4-3-5-14(15)17(22-23)19(26)27/h3-10H,2,11H2,1H3,(H,21,24)(H,26,27)
InChIKeyCLYHMVVWSOHHIQ-UHFFFAOYSA-N
MW395.37 g/mol
LogP1.91
Rot. Bonds6

About 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2388769) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2388769
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H17N3O6/c1-2-29-20(28)12-7-9-13(10-8-12)21-16(24)11-23-18(25)15-6-4-3-5-14(15)17(22-23)19(26)27/h3-10H,2,11H2,1H3,(H,21,24)(H,26,27)
InChIKeyCLYHMVVWSOHHIQ-UHFFFAOYSA-N
XLogP1.91
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521570
3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
CID 2387556
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
N-(4-acetylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857342
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7671956

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2388769) is 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CCOC(=O)c1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is CLYHMVVWSOHHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-2-29-20(28)12-7-9-13(10-8-12)21-16(24)11-23-18(25)15-6-4-3-5-14(15)17(22-23)19(26)27/h3-10H,2,11H2,1H3,(H,21,24)(H,26,27).
What are the key properties of 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 395.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2388769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).