3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-6-propyl-4H-chromen-4-one

• ChemBase ID: 183951
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H22O5/c1-3-5-15-10-16-20(12-19(15)24-2)27-13-17(22(16)23)14-6-7-18-21(11-14)26-9-4-8-25-18/h6-7,10-13H,3-5,8-9H2,1-2H3
• InChIKey: ZZEOMPWZQNSVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-6-propylchromen-4-one

Database IDs

• PubChem SID: 164239861
• PubChem CID: 984025

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.155548
• LogD (pH = 7.4): 4.155548
• Log P: 4.155548
• Molar Refractivity: 102.2694 cm^3
• Polarizability: 39.381836 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds