3-benzyl-2-oxo-2H-chromen-4-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 192904
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: c1(c(c2c(oc1=O)cccc2)OC(=O)c1cc(c(c(c1)OC)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1c(Cc2ccccc2)c(=O)oc2c1cccc2
• InChI: InChI=1S/C26H22O7/c1-29-21-14-17(15-22(30-2)24(21)31-3)25(27)33-23-18-11-7-8-12-20(18)32-26(28)19(23)13-16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3
• InChIKey: HOSHSTFTAHGRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-oxo-2H-chromen-4-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-benzyl-2-oxochromen-4-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164248814
• PubChem CID: 1309803

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.495723
• LogD (pH = 7.4): 4.495723
• Log P: 4.495723
• Molar Refractivity: 121.7056 cm^3
• Polarizability: 46.862617 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds