[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate

C24H22N2O6 — CID 46608761

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C24H22N2O6/c1-15-9-10-16(2)20(13-15)25-23(27)22(17-7-5-4-6-8-17)32-24(28)19-14-18(26(29)30)11-12-21(19)31-3/h4-14,22H,1-3H3,(H,25,27)
InChIKeyBSNJTHVARUDVHU-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.76
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate (PubChem CID 46608761) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate
PubChem CID46608761
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C24H22N2O6/c1-15-9-10-16(2)20(13-15)25-23(27)22(17-7-5-4-6-8-17)32-24(28)19-14-18(26(29)30)11-12-21(19)31-3/h4-14,22H,1-3H3,(H,25,27)
InChIKeyBSNJTHVARUDVHU-UHFFFAOYSA-N
XLogP4.76
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.76
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

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 42963212
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
(2R)-N-(2,5-dimethylphenyl)-2-(4-nitrophenoxy)-2-phenylacetamide
CID 7816653
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-nitrophenoxy)-2-phenylacetamide
CID 2632132
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 42963206
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42983370
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methylbenzoyl)benzoate
CID 3518860

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate (CID 46608761) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OC(C(=O)Nc1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate?
The InChIKey is BSNJTHVARUDVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-15-9-10-16(2)20(13-15)25-23(27)22(17-7-5-4-6-8-17)32-24(28)19-14-18(26(29)30)11-12-21(19)31-3/h4-14,22H,1-3H3,(H,25,27).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate has a molecular weight of 434.45 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 46608761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).