[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate

C18H17NO5 — CID 7768454

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H17NO5/c1-11-7-12(2)17(13(3)8-11)16(20)10-24-18(21)14-5-4-6-15(9-14)19(22)23/h4-9H,10H2,1-3H3
InChIKeyBOCOFTBMEXABHS-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.56
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate (PubChem CID 7768454) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
PubChem CID7768454
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H17NO5/c1-11-7-12(2)17(13(3)8-11)16(20)10-24-18(21)14-5-4-6-15(9-14)19(22)23/h4-9H,10H2,1-3H3
InChIKeyBOCOFTBMEXABHS-UHFFFAOYSA-N
XLogP3.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
CID 2448007
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
CID 2352495
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(3-nitrophenyl)-2-oxoethyl] 3-formamidobenzoate
CID 168652711
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887876

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate (CID 7768454) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate?
The InChIKey is BOCOFTBMEXABHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11-7-12(2)17(13(3)8-11)16(20)10-24-18(21)14-5-4-6-15(9-14)19(22)23/h4-9H,10H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate has a molecular weight of 327.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate is sourced from PubChem (CID 7768454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).