4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methoxyphenoxy)acetate

• ChemBase ID: 189595
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)COc1ccc(cc1)OC)cc3)CCC2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H18O6/c1-24-13-5-7-14(8-6-13)25-12-20(22)26-15-9-10-17-16-3-2-4-18(16)21(23)27-19(17)11-15/h5-11H,2-4,12H2,1H3
• InChIKey: SZQDPJDYVXJVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methoxyphenoxy)acetate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(4-methoxyphenoxy)acetate

Database IDs

• PubChem SID: 164245505
• PubChem CID: 1591278

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4256408
• LogD (pH = 7.4): 3.4256408
• Log P: 3.4256408
• Molar Refractivity: 96.5442 cm^3
• Polarizability: 37.72905 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds