3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 3,5-dimethoxybenzoate

• ChemBase ID: 211395
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)c1cc(cc(c1)OC)OC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H22O8/c1-29-17-7-8-23(32-4)21(13-17)22-11-15-5-6-18(14-24(15)34-26(22)28)33-25(27)16-9-19(30-2)12-20(10-16)31-3/h5-14H,1-4H3
• InChIKey: NISORRCZGIXEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 3,5-dimethoxybenzoate
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl 3,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164267305
• PubChem CID: 4838248

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4821978
• LogD (pH = 7.4): 4.4821978
• Log P: 4.4821978
• Molar Refractivity: 123.6564 cm^3
• Polarizability: 47.605164 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds