[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate

C21H24N2O8 — CID 55424793

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H24N2O8/c1-6-30-19-10-14(16(23(26)27)11-18(19)29-5)21(25)31-13(3)20(24)22-15-9-12(2)7-8-17(15)28-4/h7-11,13H,6H2,1-5H3,(H,22,24)
InChIKeyHGTDHHDKEYIRIH-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.50
Rot. Bonds9

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 55424793) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID55424793
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H24N2O8/c1-6-30-19-10-14(16(23(26)27)11-18(19)29-5)21(25)31-13(3)20(24)22-15-9-12(2)7-8-17(15)28-4/h7-11,13H,6H2,1-5H3,(H,22,24)
InChIKeyHGTDHHDKEYIRIH-UHFFFAOYSA-N
XLogP3.50
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.50
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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404702
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 8625879
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 46626102
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125063
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 55424793) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is HGTDHHDKEYIRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-6-30-19-10-14(16(23(26)27)11-18(19)29-5)21(25)31-13(3)20(24)22-15-9-12(2)7-8-17(15)28-4/h7-11,13H,6H2,1-5H3,(H,22,24).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 432.43 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 55424793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).