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

• ChemBase ID: 196804
• Molecular Formular: C24H18O7
• Molecular Mass: 418.39552
• Monoisotopic Mass: 418.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccco1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H18O7/c1-2-14-10-16-21(12-20(14)31-24(26)19-4-3-7-27-19)30-13-17(23(16)25)15-5-6-18-22(11-15)29-9-8-28-18/h3-7,10-13H,2,8-9H2,1H3
• InChIKey: NKZFKULZHOEHDW-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 furan-2-carboxylate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164252714
• PubChem CID: 1305812

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.530373
• LogD (pH = 7.4): 4.530373
• Log P: 4.530373
• Molar Refractivity: 110.5336 cm^3
• Polarizability: 42.246723 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds