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

• ChemBase ID: 187556
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)c1ccc(cc1)OC)CCCC3
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H22O5/c1-14-21(27-13-20(24)15-7-9-16(26-2)10-8-15)12-11-18-17-5-3-4-6-19(17)23(25)28-22(14)18/h7-12H,3-6,13H2,1-2H3
• InChIKey: RSBFSKMYAAMXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243466
• PubChem CID: 983938

CALCULATED PROPERTIES

• Acid pKa: 16.871115
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3340173
• LogD (pH = 7.4): 4.3340173
• Log P: 4.3340173
• Molar Refractivity: 105.4568 cm^3
• Polarizability: 40.622707 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