3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl 2-methylbenzoate

• ChemBase ID: 193833
• Molecular Formular: C28H24O6
• Molecular Mass: 456.48656
• Monoisotopic Mass: 456.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(C)cccc1)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1ccccc1C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H24O6/c1-3-6-19-13-21-25(15-24(19)34-28(30)20-8-5-4-7-17(20)2)33-16-22(27(21)29)18-9-10-23-26(14-18)32-12-11-31-23/h4-5,7-10,13-16H,3,6,11-12H2,1-2H3
• InChIKey: MVOJWCIVUFEXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl 2-methylbenzoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl 2-methylbenzoate

Database IDs

• PubChem SID: 164249743
• PubChem CID: 1632690

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.4281163
• LogD (pH = 7.4): 6.4281163
• Log P: 6.4281163
• Molar Refractivity: 127.7849 cm^3
• Polarizability: 48.937714 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds