[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

C20H22N2O6 — CID 8924023

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C20H22N2O6/c1-12-5-6-16(7-13(12)2)27-11-20(24)28-10-19(23)21-17-8-14(3)15(4)9-18(17)22(25)26/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyFUCNQGOGWYWUQI-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.39
Rot. Bonds7

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 8924023) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID8924023
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C20H22N2O6/c1-12-5-6-16(7-13(12)2)27-11-20(24)28-10-19(23)21-17-8-14(3)15(4)9-18(17)22(25)26/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyFUCNQGOGWYWUQI-UHFFFAOYSA-N
XLogP3.39
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235176
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266186
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853375
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (CID 8924023) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is FUCNQGOGWYWUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12-5-6-16(7-13(12)2)27-11-20(24)28-10-19(23)21-17-8-14(3)15(4)9-18(17)22(25)26/h5-9H,10-11H2,1-4H3,(H,21,23).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 386.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 8924023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).