3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 184637
• Molecular Formular: C27H20O6
• Molecular Mass: 440.4441
• Monoisotopic Mass: 440.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)/C=C/c1ccccc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)/C=C/c1ccccc1
• InChI: InChI=1S/C27H20O6/c1-17-26(19-8-11-22-24(15-19)31-14-13-30-22)27(29)21-10-9-20(16-23(21)32-17)33-25(28)12-7-18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3/b12-7+
• InChIKey: PPZKTOKWFSEHQF-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164240547
• PubChem CID: 1787861

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2528
• LogD (pH = 7.4): 5.2528
• Log P: 5.2528
• Molar Refractivity: 124.0653 cm^3
• Polarizability: 47.10749 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds