[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate

C22H20N2O6 — CID 3988697

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
SMILESCOc1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O6/c1-14-10-19(24(27)28)20(29-2)12-18(14)23-21(25)13-30-22(26)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10,12H,11,13H2,1-2H3,(H,23,25)
InChIKeyKUVZOPHNQDRQRT-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.79
Rot. Bonds7

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate (PubChem CID 3988697) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
PubChem CID3988697
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
SMILESCOc1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O6/c1-14-10-19(24(27)28)20(29-2)12-18(14)23-21(25)13-30-22(26)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10,12H,11,13H2,1-2H3,(H,23,25)
InChIKeyKUVZOPHNQDRQRT-UHFFFAOYSA-N
XLogP3.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.79
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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982853
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840636
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 18776515
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3540425
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4263660

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate (CID 3988697) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate is COc1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?
The InChIKey is KUVZOPHNQDRQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-14-10-19(24(27)28)20(29-2)12-18(14)23-21(25)13-30-22(26)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10,12H,11,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate has a molecular weight of 408.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 3988697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).