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

• ChemBase ID: 189517
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)COc1ccc(cc1)C(C)C)cc3)CCC2
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)COc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H22O5/c1-14(2)15-6-8-16(9-7-15)26-13-22(24)27-17-10-11-19-18-4-3-5-20(18)23(25)28-21(19)12-17/h6-12,14H,3-5,13H2,1-2H3
• InChIKey: BLZFXNRNMBGBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245427
• PubChem CID: 1183348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.828321
• LogD (pH = 7.4): 4.828321
• Log P: 4.828321
• Molar Refractivity: 104.2718 cm^3
• Polarizability: 40.636395 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds