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

C17H14F2N2O6 — CID 7569529

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H14F2N2O6/c1-10-8-12(21(24)25)4-7-14(10)20-15(22)9-26-16(23)11-2-5-13(6-3-11)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22)
InChIKeyATJIIBGTNODVML-UHFFFAOYSA-N
MW380.30 g/mol
LogP3.30
Rot. Bonds7

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

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 7569529) has the molecular formula C17H14F2N2O6 and a molecular weight of 380.30 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID7569529
Molecular FormulaC17H14F2N2O6
Molecular Weight380.30 g/mol
Exact Mass380.08
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H14F2N2O6/c1-10-8-12(21(24)25)4-7-14(10)20-15(22)9-26-16(23)11-2-5-13(6-3-11)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22)
InChIKeyATJIIBGTNODVML-UHFFFAOYSA-N
XLogP3.30
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.30
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] 4-methoxybenzoate
CID 7861709
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-(phenoxymethyl)benzoate
CID 18280294
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16796544
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 7569529) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is ATJIIBGTNODVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O6/c1-10-8-12(21(24)25)4-7-14(10)20-15(22)9-26-16(23)11-2-5-13(6-3-11)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 380.30 g/mol, XLogP of 3.30, 7 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-(difluoromethoxy)benzoate is sourced from PubChem (CID 7569529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).