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

• ChemBase ID: 192536
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)O)c1ccccc1)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H22O5/c1-16-20-13-14-22(30-24(25(27)28)19-11-7-4-8-12-19)17(2)23(20)31-26(29)21(16)15-18-9-5-3-6-10-18/h3-14,24H,15H2,1-2H3,(H,27,28)
• InChIKey: FOCNIRGAVARVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenylacetic acid
• IUPAC Traditional name: [(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy](phenyl)acetic acid

Database IDs

• PubChem SID: 164248446
• PubChem CID: 3295642

CALCULATED PROPERTIES

• Acid pKa: 3.3459682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6876938
• LogD (pH = 7.4): 2.4108891
• Log P: 5.8268404
• Molar Refractivity: 116.8306 cm^3
• Polarizability: 45.19534 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds