[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

C19H20N2O7 — CID 7846550

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1
InChIInChI=1S/C19H20N2O7/c1-12-4-9-16(21(24)25)19(13(12)2)20-17(22)10-28-18(23)11-27-15-7-5-14(26-3)6-8-15/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyIMNQEALISNUGKQ-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.78
Rot. Bonds8

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (PubChem CID 7846550) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
PubChem CID7846550
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1
InChIInChI=1S/C19H20N2O7/c1-12-4-9-16(21(24)25)19(13(12)2)20-17(22)10-28-18(23)11-27-15-7-5-14(26-3)6-8-15/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyIMNQEALISNUGKQ-UHFFFAOYSA-N
XLogP2.78
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.78
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-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7146976
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7775989
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 8770655
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731416
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654063
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846854
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984536

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (CID 7846550) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is COc1ccc(OCC(=O)OCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The InChIKey is IMNQEALISNUGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-12-4-9-16(21(24)25)19(13(12)2)20-17(22)10-28-18(23)11-27-15-7-5-14(26-3)6-8-15/h4-9H,10-11H2,1-3H3,(H,20,22).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 388.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is sourced from PubChem (CID 7846550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).