(4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate

C17H15NO5 — CID 973507

IUPAC(4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate
SMILESCC(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15NO5/c1-12(19)15-6-2-14(3-7-15)11-23-17(20)10-13-4-8-16(9-5-13)18(21)22/h2-9H,10-11H2,1H3
InChIKeyJDOIWOFBUGHZFR-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.08
Rot. Bonds6

About (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate

(4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate (PubChem CID 973507) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name(4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate
PubChem CID973507
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate
SMILESCC(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15NO5/c1-12(19)15-6-2-14(3-7-15)11-23-17(20)10-13-4-8-16(9-5-13)18(21)22/h2-9H,10-11H2,1H3
InChIKeyJDOIWOFBUGHZFR-UHFFFAOYSA-N
XLogP3.08
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.08
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 (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate 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 (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate?
The IUPAC name of (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate (CID 973507) is (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate.
What is the SMILES notation for (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate?
The canonical SMILES for (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate is CC(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate?
The InChIKey is JDOIWOFBUGHZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-12(19)15-6-2-14(3-7-15)11-23-17(20)10-13-4-8-16(9-5-13)18(21)22/h2-9H,10-11H2,1H3.
What are the key properties of (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate?
(4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate has a molecular weight of 313.31 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)methyl 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 973507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).