[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

C21H22N2O6 — CID 46644916

IUPAC[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H22N2O6/c1-14-5-3-6-15(2)21(14)29-13-20(25)28-12-19(24)22-10-4-7-16-11-17(23(26)27)8-9-18(16)22/h3,5-6,8-9,11H,4,7,10,12-13H2,1-2H3
InChIKeyBNZFDIPTXRTVSP-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.11
Rot. Bonds6

About [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 46644916) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID46644916
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H22N2O6/c1-14-5-3-6-15(2)21(14)29-13-20(25)28-12-19(24)22-10-4-7-16-11-17(23(26)27)8-9-18(16)22/h3,5-6,8-9,11H,4,7,10,12-13H2,1-2H3
InChIKeyBNZFDIPTXRTVSP-UHFFFAOYSA-N
XLogP3.11
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33356215
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27939954
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
CID 27315424
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 27313149
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 27310684
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 27310580
4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
CID 27311229
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55449910

Frequently Asked Questions

What is the IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (CID 46644916) is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is BNZFDIPTXRTVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14-5-3-6-15(2)21(14)29-13-20(25)28-12-19(24)22-10-4-7-16-11-17(23(26)27)8-9-18(16)22/h3,5-6,8-9,11H,4,7,10,12-13H2,1-2H3.
What are the key properties of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 398.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 46644916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).