3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 193623
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)c1ccc(cc1)OC)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H22O5/c1-16-21-13-14-23(30-25(27)19-9-11-20(29-3)12-10-19)17(2)24(21)31-26(28)22(16)15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
• InChIKey: RRMLPYQHYWYOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249533
• PubChem CID: 1796256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.073863
• LogD (pH = 7.4): 6.073863
• Log P: 6.073863
• Molar Refractivity: 118.191 cm^3
• Polarizability: 45.40583 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds