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

• ChemBase ID: 189703
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(OC)cccc1OC)cc2)Oc1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)OC
• InChI: InChI=1S/C25H20O7/c1-15-6-4-7-16(12-15)31-22-14-30-21-13-17(10-11-18(21)24(22)26)32-25(27)23-19(28-2)8-5-9-20(23)29-3/h4-14H,1-3H3
• InChIKey: TVUSMBRTSALZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245613
• PubChem CID: 1033892

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.086023
• LogD (pH = 7.4): 5.086023
• Log P: 5.086023
• Molar Refractivity: 117.2859 cm^3
• Polarizability: 44.845566 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds