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

• ChemBase ID: 181639
• Molecular Formular: C23H22O8
• Molecular Mass: 426.41598
• Monoisotopic Mass: 426.13146766
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)OCC)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)OC)C)C
• InChI: InChI=1S/C23H22O8/c1-5-28-22(25)14(3)29-17-10-11-18-19(12-17)30-13(2)21(20(18)24)31-16-8-6-15(7-9-16)23(26)27-4/h6-12,14H,5H2,1-4H3
• InChIKey: PBMSTXMPUJBKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237549
• PubChem CID: 3743334

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8238368
• LogD (pH = 7.4): 3.8238368
• Log P: 3.8238368
• Molar Refractivity: 111.9192 cm^3
• Polarizability: 42.846596 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