[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate

C19H20N2O8 — CID 2628327

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C19H20N2O8/c1-11-5-6-12(7-14(11)21(24)25)19(23)29-10-17(22)20-13-8-15(26-2)18(28-4)16(9-13)27-3/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyTYLASVWZQXIBBX-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.72
Rot. Bonds8

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate (PubChem CID 2628327) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate
PubChem CID2628327
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C19H20N2O8/c1-11-5-6-12(7-14(11)21(24)25)19(23)29-10-17(22)20-13-8-15(26-2)18(28-4)16(9-13)27-3/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyTYLASVWZQXIBBX-UHFFFAOYSA-N
XLogP2.72
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694483
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562569
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate (CID 2628327) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate is COc1cc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is TYLASVWZQXIBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8/c1-11-5-6-12(7-14(11)21(24)25)19(23)29-10-17(22)20-13-8-15(26-2)18(28-4)16(9-13)27-3/h5-9H,10H2,1-4H3,(H,20,22).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 404.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2628327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).