ethyl 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoate

• ChemBase ID: 181427
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)OCC)C)cc3)CCC2
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C17H18O5/c1-3-20-16(18)10(2)21-11-7-8-13-12-5-4-6-14(12)17(19)22-15(13)9-11/h7-10H,3-6H2,1-2H3
• InChIKey: VDCQYAUPJUGGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoate
• IUPAC Traditional name: ethyl 2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanoate

Database IDs

• PubChem SID: 164237337
• PubChem CID: 2838207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8509257
• LogD (pH = 7.4): 2.8509257
• Log P: 2.8509257
• Molar Refractivity: 79.5459 cm^3
• Polarizability: 31.166586 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