propan-2-yl 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 186515
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OC(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C23H24O5/c1-14(2)27-21(24)13-26-20-11-10-18-15(3)19(12-17-8-6-5-7-9-17)23(25)28-22(18)16(20)4/h5-11,14H,12-13H2,1-4H3
• InChIKey: QBGTZYZXKLXEOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: isopropyl 2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164242425
• PubChem CID: 3821220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8096876
• LogD (pH = 7.4): 4.8096876
• Log P: 4.8096876
• Molar Refractivity: 106.4092 cm^3
• Polarizability: 41.387173 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds