[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate

C24H22N2O7 — CID 42963206

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)c1OC
InChIInChI=1S/C24H22N2O7/c1-15-12-13-18(19(14-15)26(29)30)25-23(27)21(16-8-5-4-6-9-16)33-24(28)17-10-7-11-20(31-2)22(17)32-3/h4-14,21H,1-3H3,(H,25,27)
InChIKeyIERVXWUENLYLCK-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.46
Rot. Bonds8

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate (PubChem CID 42963206) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
PubChem CID42963206
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)c1OC
InChIInChI=1S/C24H22N2O7/c1-15-12-13-18(19(14-15)26(29)30)25-23(27)21(16-8-5-4-6-9-16)33-24(28)17-10-7-11-20(31-2)22(17)32-3/h4-14,21H,1-3H3,(H,25,27)
InChIKeyIERVXWUENLYLCK-UHFFFAOYSA-N
XLogP4.46
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.46
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

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
(2S)-2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 9345172
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate
CID 46608761
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 42963726

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate (CID 42963206) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)c1OC.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate?
The InChIKey is IERVXWUENLYLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-15-12-13-18(19(14-15)26(29)30)25-23(27)21(16-8-5-4-6-9-16)33-24(28)17-10-7-11-20(31-2)22(17)32-3/h4-14,21H,1-3H3,(H,25,27).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate has a molecular weight of 450.45 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 42963206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).