[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C20H22N2O8 — CID 7706297

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H22N2O8/c1-12-6-5-7-14(22(25)26)19(12)21-17(23)11-30-18(24)10-13-8-15(27-2)20(29-4)16(9-13)28-3/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyNMWZLFPEQHQQTP-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.65
Rot. Bonds9

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 7706297) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID7706297
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H22N2O8/c1-12-6-5-7-14(22(25)26)19(12)21-17(23)11-30-18(24)10-13-8-15(27-2)20(29-4)16(9-13)28-3/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyNMWZLFPEQHQQTP-UHFFFAOYSA-N
XLogP2.65
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18287617
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021074
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251278
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2334921
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556286

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 7706297) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is NMWZLFPEQHQQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-12-6-5-7-14(22(25)26)19(12)21-17(23)11-30-18(24)10-13-8-15(27-2)20(29-4)16(9-13)28-3/h5-9H,10-11H2,1-4H3,(H,21,23).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 418.40 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 7706297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).