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

• ChemBase ID: 193728
• Molecular Formular: C29H28O6
• Molecular Mass: 472.52902
• Monoisotopic Mass: 472.18858862
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCc1ccc(cc1)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1ccc(cc1)OC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C29H28O6/c1-3-5-21-14-23-27(16-26(21)34-17-19-6-9-22(31-2)10-7-19)35-18-24(29(23)30)20-8-11-25-28(15-20)33-13-4-12-32-25/h6-11,14-16,18H,3-5,12-13,17H2,1-2H3
• InChIKey: PUFFWLAJDOJZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249638
• PubChem CID: 3735221

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.72235
• LogD (pH = 7.4): 5.72235
• Log P: 5.72235
• Molar Refractivity: 133.3452 cm^3
• Polarizability: 51.48626 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds