3-[2-(4-methoxyphenyl)-2-oxoethoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 187297
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)c1ccc(cc1)OC)cc3)CCCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H20O5/c1-25-15-8-6-14(7-9-15)20(23)13-26-16-10-11-18-17-4-2-3-5-19(17)22(24)27-21(18)12-16/h6-12H,2-5,13H2,1H3
• InChIKey: JSSIMPMOLSRUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)-2-oxoethoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164243207
• PubChem CID: 2277307

CALCULATED PROPERTIES

• Acid pKa: 16.867306
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.820596
• LogD (pH = 7.4): 3.820596
• Log P: 3.820596
• Molar Refractivity: 100.4156 cm^3
• Polarizability: 38.857338 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds