3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 201756
• Molecular Formular: C25H16O9
• Molecular Mass: 460.38914
• Monoisotopic Mass: 460.07943209
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H16O9/c1-29-24(27)14-2-5-16(6-3-14)33-22-12-30-20-11-17(7-8-18(20)23(22)26)34-25(28)15-4-9-19-21(10-15)32-13-31-19/h2-12H,13H2,1H3
• InChIKey: PCNZZLAQEIJOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: 3-[4-(methoxycarbonyl)phenoxy]-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164257666
• PubChem CID: 1762069

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.5146546
• LogD (pH = 7.4): 4.5146546
• Log P: 4.5146546
• Molar Refractivity: 117.1105 cm^3
• Polarizability: 44.99664 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds