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

• ChemBase ID: 193678
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(C)cccc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccccc1C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H22O6/c1-3-17-12-20-24(14-23(17)33-27(29)19-7-5-4-6-16(19)2)32-15-21(26(20)28)18-8-9-22-25(13-18)31-11-10-30-22/h4-9,12-15H,3,10-11H2,1-2H3
• InChIKey: HCSLAESLOFGLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249588
• PubChem CID: 1535494

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.9835477
• LogD (pH = 7.4): 5.9835477
• Log P: 5.9835477
• Molar Refractivity: 123.1839 cm^3
• Polarizability: 47.09776 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