(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate

C22H15NO4 — CID 9191795

IUPAC(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C22H15NO4/c1-14(24)15-7-10-18(11-8-15)26-22(25)17-9-12-20-19(13-17)21(27-23-20)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeySTKRDFMRCCDOPI-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.92
Rot. Bonds4

About (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate

(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 9191795) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID9191795
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C22H15NO4/c1-14(24)15-7-10-18(11-8-15)26-22(25)17-9-12-20-19(13-17)21(27-23-20)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeySTKRDFMRCCDOPI-UHFFFAOYSA-N
XLogP4.92
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate 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

[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503210
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537044
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503402
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536863
(4-acetylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2648489
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537006

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 9191795) is (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate is CC(=O)c1ccc(OC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is STKRDFMRCCDOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c1-14(24)15-7-10-18(11-8-15)26-22(25)17-9-12-20-19(13-17)21(27-23-20)16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate?
(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 9191795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).