[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate

C20H17N3O6 — CID 26061714

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cccc3ncccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-2-28-13-8-9-17(18(11-13)23(26)27)22-19(24)12-29-20(25)15-5-3-7-16-14(15)6-4-10-21-16/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyRCZMSYJIGSXLBS-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.34
Rot. Bonds7

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate (PubChem CID 26061714) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate
PubChem CID26061714
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cccc3ncccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-2-28-13-8-9-17(18(11-13)23(26)27)22-19(24)12-29-20(25)15-5-3-7-16-14(15)6-4-10-21-16/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyRCZMSYJIGSXLBS-UHFFFAOYSA-N
XLogP3.34
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 33479245
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961002
[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 41353083
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394390
2-(3-acetamidophenoxy)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 18870056
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192393
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 4535279

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate (CID 26061714) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2cccc3ncccc23)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate?
The InChIKey is RCZMSYJIGSXLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-2-28-13-8-9-17(18(11-13)23(26)27)22-19(24)12-29-20(25)15-5-3-7-16-14(15)6-4-10-21-16/h3-11H,2,12H2,1H3,(H,22,24).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate is sourced from PubChem (CID 26061714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).