7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4H-chromen-4-one

• ChemBase ID: 198552
• Molecular Formular: C28H23ClO6
• Molecular Mass: 490.93162
• Monoisotopic Mass: 490.11831614
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)c1ccc(cc1)Cl)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)c1ccc(cc1)Cl)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C28H23ClO6/c1-2-17-12-21-26(14-25(17)35-16-23(30)18-4-7-20(29)8-5-18)34-15-22(28(21)31)19-6-9-24-27(13-19)33-11-3-10-32-24/h4-9,12-15H,2-3,10-11,16H2,1H3
• InChIKey: HUKNRCDFGCUSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethylchromen-4-one

Database IDs

• PubChem SID: 164254462
• PubChem CID: 1762539

CALCULATED PROPERTIES

• Acid pKa: 16.631384
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.5472465
• LogD (pH = 7.4): 5.5472465
• Log P: 5.5472465
• Molar Refractivity: 132.3749 cm^3
• Polarizability: 50.909927 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds