methyl 4-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 181556
• Molecular Formular: C22H20O8
• Molecular Mass: 412.3894
• Monoisotopic Mass: 412.1158176
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCC)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C22H20O8/c1-4-27-21(24)13(2)29-16-9-10-17-18(11-16)28-12-19(20(17)23)30-15-7-5-14(6-8-15)22(25)26-3/h5-13H,4H2,1-3H3
• InChIKey: QGGUASXWHPTCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: methyl 4-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164237466
• PubChem CID: 3799714

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.621764
• LogD (pH = 7.4): 3.621764
• Log P: 3.621764
• Molar Refractivity: 106.1001 cm^3
• Polarizability: 41.015247 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds