7-[2-(3-methoxyphenyl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 192352
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H20O5/c1-13-20(26-12-19(23)14-5-3-6-15(11-14)25-2)10-9-17-16-7-4-8-18(16)22(24)27-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3
• InChIKey: ULHYSKLWEGIAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164248262
• PubChem CID: 1322252

CALCULATED PROPERTIES

• Acid pKa: 16.545778
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8894486
• LogD (pH = 7.4): 3.8894486
• Log P: 3.8894486
• Molar Refractivity: 100.8558 cm^3
• Polarizability: 38.78365 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