[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate

C23H20N2O6 — CID 18280294

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C23H20N2O6/c1-16-13-19(25(28)29)11-12-21(16)24-22(26)15-31-23(27)18-9-7-17(8-10-18)14-30-20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyVDYSLHPSZXJRPA-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.28
Rot. Bonds8

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate (PubChem CID 18280294) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
PubChem CID18280294
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C23H20N2O6/c1-16-13-19(25(28)29)11-12-21(16)24-22(26)15-31-23(27)18-9-7-17(8-10-18)14-30-20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyVDYSLHPSZXJRPA-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-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960602
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
N-(2-methyl-4-nitrophenyl)-4-phenylmethoxybenzamide
CID 2916153
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569529
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
N-(2-methyl-4-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952704
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240038
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588581

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate (CID 18280294) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The InChIKey is VDYSLHPSZXJRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-16-13-19(25(28)29)11-12-21(16)24-22(26)15-31-23(27)18-9-7-17(8-10-18)14-30-20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate 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-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate is sourced from PubChem (CID 18280294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).