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

C22H24N2O6 — CID 16959001

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C
InChIInChI=1S/C22H24N2O6/c1-14-10-16(3)18(11-15(14)2)21(25)13-30-22(26)19-12-17(24(27)28)4-5-20(19)23-6-8-29-9-7-23/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyRGJWTAZGFGWCGV-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.40
Rot. Bonds6

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

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959001) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16959001
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C
InChIInChI=1S/C22H24N2O6/c1-14-10-16(3)18(11-15(14)2)21(25)13-30-22(26)19-12-17(24(27)28)4-5-20(19)23-6-8-29-9-7-23/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyRGJWTAZGFGWCGV-UHFFFAOYSA-N
XLogP3.40
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16959001) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate is Cc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is RGJWTAZGFGWCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14-10-16(3)18(11-15(14)2)21(25)13-30-22(26)19-12-17(24(27)28)4-5-20(19)23-6-8-29-9-7-23/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 412.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 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-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).