[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate

C23H20N2O6 — CID 2116222

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N2O6/c1-16-19(11-7-12-20(16)25(28)29)24-22(26)15-31-23(27)18-10-5-6-13-21(18)30-14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyLXVXJDOCRHBYAY-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.28
Rot. Bonds8

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate (PubChem CID 2116222) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
PubChem CID2116222
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N2O6/c1-16-19(11-7-12-20(16)25(28)29)24-22(26)15-31-23(27)18-10-5-6-13-21(18)30-14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyLXVXJDOCRHBYAY-UHFFFAOYSA-N
XLogP4.28
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.28
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

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(2-ethoxyanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2605845
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-phenylmethoxybenzoate
CID 2605864
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
N-(2-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2605697

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate (CID 2116222) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate is Cc1c(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate?
The InChIKey is LXVXJDOCRHBYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-16-19(11-7-12-20(16)25(28)29)24-22(26)15-31-23(27)18-10-5-6-13-21(18)30-14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate has a molecular weight of 420.42 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate is sourced from PubChem (CID 2116222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).