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

• ChemBase ID: 180878
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C23H24O5/c1-4-6-15-11-17-20(13-19(15)25-3)28-14(2)22(23(17)24)16-7-8-18-21(12-16)27-10-5-9-26-18/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: MWZISGWWVVEOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236788
• PubChem CID: 984026

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3576207
• LogD (pH = 7.4): 4.3576207
• Log P: 4.3576207
• Molar Refractivity: 108.0885 cm^3
• Polarizability: 41.22153 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds