4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-[5-methyl-2-(propan-2-yl)phenoxy]acetate

• ChemBase ID: 189681
• Molecular Formular: C24H24O5
• Molecular Mass: 392.44436
• Monoisotopic Mass: 392.16237387
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)COc1c(ccc(c1)C)C(C)C)cc3)CCC2
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C24H24O5/c1-14(2)17-9-7-15(3)11-21(17)27-13-23(25)28-16-8-10-19-18-5-4-6-20(18)24(26)29-22(19)12-16/h7-12,14H,4-6,13H2,1-3H3
• InChIKey: YUFGEZGRTNQGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-[5-methyl-2-(propan-2-yl)phenoxy]acetate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(2-isopropyl-5-methylphenoxy)acetate

Database IDs

• PubChem SID: 164245591
• PubChem CID: 1591279

CALCULATED PROPERTIES

• Polarizability: 42.40112 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3417425
• LogD (pH = 7.4): 5.3417425
• Log P: 5.3417425
• Molar Refractivity: 109.313 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds