2-(4-methylphenyl)-2-oxoethyl 3-(2,4-dinitrobenzamido)benzoate

• ChemBase ID: 154723
• Molecular Formular: C23H17N3O8
• Molecular Mass: 463.39638
• Monoisotopic Mass: 463.10156452
• SMILES: Cc1ccc(cc1)C(=O)COC(=O)c1cccc(c1)NC(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)COC(=O)c1cccc(c1)NC(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C23H17N3O8/c1-14-5-7-15(8-6-14)21(27)13-34-23(29)16-3-2-4-17(11-16)24-22(28)19-10-9-18(25(30)31)12-20(19)26(32)33/h2-12H,13H2,1H3,(H,24,28)
• InChIKey: XVUOIWIIQVGWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-oxoethyl 3-(2,4-dinitrobenzamido)benzoate
• IUPAC Traditional name: 2-(4-methylphenyl)-2-oxoethyl 3-(2,4-dinitrobenzamido)benzoate
• Synonyms: [2-oxo-2-(p-tolyl)ethyl] 3-[(2,4-dinitrobenzoyl)amino]benzoate; 3-[(2,4-Dinitrobenzoyl)amino]-benzoic acid 2-(4-methylphenyl)-2-oxoethyl ester; FM19G11

Database IDs

• CAS Number: 329932-55-0
• MDL Number: MFCD01174289
• PubChem SID: 162248861
• PubChem CID: 1730746

CALCULATED PROPERTIES

• Acid pKa: 8.904319
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.694057
• LogD (pH = 7.4): 4.6815076
• Log P: 4.6942196
• Molar Refractivity: 123.2091 cm^3
• Polarizability: 44.460407 Å^3
• Polar Surface Area: 164.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥40 mg/mL
• Apperance: off-white to light brown powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H17N3O8

DETAILS

Sigma Aldrich - F8807

Biochem/physiol Actions
FM19G11 is an inhibitor of Hypoxia Inducible Factors α (HIFα), reported to affect self-renewal and differentiation of stem cells. Hypoxia-inducible factors (HIFs) are transcription factors that respond to changes in available oxygen in the cellular environment. Among other functions (like angiogenesis), HIFα proteins affect the self-renewal and the differentiation processes of stem cells. FM19G11 inhibits the HIFα proteins that repress the target genes of the two α subunits, in various tumor cell lines as well as in adult and embryonic stem cell (ESC) models.