2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 180657
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c1(C(=O)Cc2cc3c(OCCCO3)cc2)c(cc(c(c1)CC)OC)O
• Canonical SMILES: COc1cc(O)c(cc1CC)C(=O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H22O5/c1-3-14-11-15(17(22)12-19(14)23-2)16(21)9-13-5-6-18-20(10-13)25-8-4-7-24-18/h5-6,10-12,22H,3-4,7-9H2,1-2H3
• InChIKey: UIDJQKXEKGKKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 164236567
• PubChem CID: 765922

CALCULATED PROPERTIES

• Acid pKa: 10.408539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0850735
• LogD (pH = 7.4): 4.0846562
• Log P: 4.0850787
• Molar Refractivity: 95.0918 cm^3
• Polarizability: 36.538776 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds