[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate

C17H16N2O8 — CID 7870798

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O8/c1-9-5-13(19(24)25)15(26-2)7-12(9)18-16(22)8-27-17(23)11-4-3-10(20)6-14(11)21/h3-7,20-21H,8H2,1-2H3,(H,18,22)
InChIKeyUMOTVSNZLSGARN-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.12
Rot. Bonds6

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 7870798) has the molecular formula C17H16N2O8 and a molecular weight of 376.32 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID7870798
Molecular FormulaC17H16N2O8
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O8/c1-9-5-13(19(24)25)15(26-2)7-12(9)18-16(22)8-27-17(23)11-4-3-10(20)6-14(11)21/h3-7,20-21H,8H2,1-2H3,(H,18,22)
InChIKeyUMOTVSNZLSGARN-UHFFFAOYSA-N
XLogP2.12
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-hydroxy-3-methylbenzoate
CID 7840636
[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] 9,10-dioxoanthracene-1-carboxylate
CID 4263660
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[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-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23932754
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010582
methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7870727
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2645350
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683660

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate (CID 7870798) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate is COc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is UMOTVSNZLSGARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8/c1-9-5-13(19(24)25)15(26-2)7-12(9)18-16(22)8-27-17(23)11-4-3-10(20)6-14(11)21/h3-7,20-21H,8H2,1-2H3,(H,18,22).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 376.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 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] 2,4-dihydroxybenzoate is sourced from PubChem (CID 7870798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).