3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-4H-chromen-4-one

• ChemBase ID: 183577
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H14O5/c1-20-12-3-4-13-16(9-12)23-10-14(18(13)19)11-2-5-15-17(8-11)22-7-6-21-15/h2-5,8-10H,6-7H2,1H3
• InChIKey: JQXDYAZFLNJSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxychromen-4-one

Database IDs

• PubChem SID: 164239487
• PubChem CID: 721514

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6930296
• LogD (pH = 7.4): 2.6930296
• Log P: 2.6930296
• Molar Refractivity: 83.1608 cm^3
• Polarizability: 32.10372 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds