[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C20H22N2O6 — CID 3960556

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1C
InChIInChI=1S/C20H22N2O6/c1-12-8-14(3)16(9-13(12)2)19(24)11-28-20(25)17-10-15(22(26)27)4-5-18(17)21-6-7-23/h4-5,8-10,21,23H,6-7,11H2,1-3H3
InChIKeyCPUDFTXUFNNBOX-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.96
Rot. Bonds8

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 3960556) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID3960556
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1C
InChIInChI=1S/C20H22N2O6/c1-12-8-14(3)16(9-13(12)2)19(24)11-28-20(25)17-10-15(22(26)27)4-5-18(17)21-6-7-23/h4-5,8-10,21,23H,6-7,11H2,1-3H3
InChIKeyCPUDFTXUFNNBOX-UHFFFAOYSA-N
XLogP2.96
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 3960556) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is Cc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is CPUDFTXUFNNBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12-8-14(3)16(9-13(12)2)19(24)11-28-20(25)17-10-15(22(26)27)4-5-18(17)21-6-7-23/h4-5,8-10,21,23H,6-7,11H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 386.40 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 3960556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).