[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate

C19H20N2O6 — CID 2508491

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-12(2)27-16-8-5-14(6-9-16)19(23)26-11-18(22)20-15-7-4-13(3)17(10-15)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyVIGSDSALTSULDS-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.49
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate (PubChem CID 2508491) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
PubChem CID2508491
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-12(2)27-16-8-5-14(6-9-16)19(23)26-11-18(22)20-15-7-4-13(3)17(10-15)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyVIGSDSALTSULDS-UHFFFAOYSA-N
XLogP3.49
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.49
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-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312899
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
2-(3-methyl-4-nitrophenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 1406826

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate (CID 2508491) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The InChIKey is VIGSDSALTSULDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12(2)27-16-8-5-14(6-9-16)19(23)26-11-18(22)20-15-7-4-13(3)17(10-15)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate has a molecular weight of 372.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 2508491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).