[2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H22N2O6 — CID 7404129

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H22N2O6/c1-2-15-3-5-16(6-4-15)20(24)14-29-21(25)18-13-17(23(26)27)7-8-19(18)22-9-11-28-12-10-22/h3-8,13H,2,9-12,14H2,1H3
InChIKeyRUIKVMLLRHZPHJ-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.03
Rot. Bonds7

About [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7404129) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7404129
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H22N2O6/c1-2-15-3-5-16(6-4-15)20(24)14-29-21(25)18-13-17(23(26)27)7-8-19(18)22-9-11-28-12-10-22/h3-8,13H,2,9-12,14H2,1H3
InChIKeyRUIKVMLLRHZPHJ-UHFFFAOYSA-N
XLogP3.03
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.03
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'}

Analyze [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 7404129) is [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is RUIKVMLLRHZPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-15-3-5-16(6-4-15)20(24)14-29-21(25)18-13-17(23(26)27)7-8-19(18)22-9-11-28-12-10-22/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 398.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7404129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).