3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-7-(propan-2-yloxy)-4H-chromen-4-one

• ChemBase ID: 181072
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)C
• InChI: InChI=1S/C22H22O5/c1-13(2)26-16-6-7-17-19(12-16)27-14(3)21(22(17)23)15-5-8-18-20(11-15)25-10-4-9-24-18/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: KCPQWIKBEICVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-7-(propan-2-yloxy)-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-isopropoxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164236982
• PubChem CID: 984005

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.728445
• LogD (pH = 7.4): 3.728445
• Log P: 3.728445
• Molar Refractivity: 103.0127 cm^3
• Polarizability: 39.457954 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds