[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C19H20N2O7 — CID 8524359

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20N2O7/c1-26-16-6-4-3-5-13(16)7-10-19(23)28-12-18(22)20-15-9-8-14(21(24)25)11-17(15)27-2/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,20,22)
InChIKeyYNTKIXQCWLLVDW-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.73
Rot. Bonds9

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 8524359) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID8524359
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20N2O7/c1-26-16-6-4-3-5-13(16)7-10-19(23)28-12-18(22)20-15-9-8-14(21(24)25)11-17(15)27-2/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,20,22)
InChIKeyYNTKIXQCWLLVDW-UHFFFAOYSA-N
XLogP2.73
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.73
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-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3279276
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871005
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316196
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871146
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
[2-(2-chloroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871123
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 5081373
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 8524359) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is YNTKIXQCWLLVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-26-16-6-4-3-5-13(16)7-10-19(23)28-12-18(22)20-15-9-8-14(21(24)25)11-17(15)27-2/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 388.38 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 8524359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).