3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 194892
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)c1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H20O5/c1-16-21-12-11-20(29-24(26)18-9-6-10-19(14-18)28-2)15-23(21)30-25(27)22(16)13-17-7-4-3-5-8-17/h3-12,14-15H,13H2,1-2H3
• InChIKey: YKAWSXJTOIFBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250802
• PubChem CID: 1289447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5604415
• LogD (pH = 7.4): 5.5604415
• Log P: 5.5604415
• Molar Refractivity: 113.1498 cm^3
• Polarizability: 43.639256 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