[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C25H18N2O8 — CID 4263660

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C25H18N2O8/c1-13-10-19(27(32)33)20(34-2)11-18(13)26-21(28)12-35-25(31)17-9-5-8-16-22(17)24(30)15-7-4-3-6-14(15)23(16)29/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyNLWAAHMRYFYJQH-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.48
Rot. Bonds6

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 4263660) has the molecular formula C25H18N2O8 and a molecular weight of 474.43 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID4263660
Molecular FormulaC25H18N2O8
Molecular Weight474.43 g/mol
Exact Mass474.11
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C25H18N2O8/c1-13-10-19(27(32)33)20(34-2)11-18(13)26-21(28)12-35-25(31)17-9-5-8-16-22(17)24(30)15-7-4-3-6-14(15)23(16)29/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyNLWAAHMRYFYJQH-UHFFFAOYSA-N
XLogP3.48
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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] 2,3-dimethylbenzoate
CID 7968354
[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] 2,4-dihydroxybenzoate
CID 7870798
[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-naphthalen-1-ylacetate
CID 3988697
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[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] (2S)-2-benzamidopropanoate
CID 7571841
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23932754

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 4263660) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is COc1cc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is NLWAAHMRYFYJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O8/c1-13-10-19(27(32)33)20(34-2)11-18(13)26-21(28)12-35-25(31)17-9-5-8-16-22(17)24(30)15-7-4-3-6-14(15)23(16)29/h3-11H,12H2,1-2H3,(H,26,28).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 474.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 4263660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).