3-(3-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2,6-dimethoxybenzoate

• ChemBase ID: 201379
• Molecular Formular: C25H20O8
• Molecular Mass: 448.4215
• Monoisotopic Mass: 448.1158176
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(OC)cccc1OC)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H20O8/c1-28-15-6-4-7-16(12-15)32-22-14-31-21-13-17(10-11-18(21)24(22)26)33-25(27)23-19(29-2)8-5-9-20(23)30-3/h4-14H,1-3H3
• InChIKey: ZDKPKMDDQWBXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2,6-dimethoxybenzoate
• IUPAC Traditional name: 3-(3-methoxyphenoxy)-4-oxochromen-7-yl 2,6-dimethoxybenzoate

Database IDs

• PubChem SID: 164257289
• PubChem CID: 1759728

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.4149303
• LogD (pH = 7.4): 4.4149303
• Log P: 4.4149303
• Molar Refractivity: 118.7079 cm^3
• Polarizability: 45.619617 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