4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 1-benzofuran-2-carboxylate

• ChemBase ID: 189632
• Molecular Formular: C21H14O5
• Molecular Mass: 346.33286
• Monoisotopic Mass: 346.08412355
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)c1oc4c(c1)cccc4)cc3)CCC2
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H14O5/c22-20-16-6-3-5-14(16)15-9-8-13(11-18(15)26-20)24-21(23)19-10-12-4-1-2-7-17(12)25-19/h1-2,4,7-11H,3,5-6H2
• InChIKey: CIWAJIBTESFDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 1-benzofuran-2-carboxylate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164245542
• PubChem CID: 727856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1997075
• LogD (pH = 7.4): 4.1997075
• Log P: 4.1997075
• Molar Refractivity: 93.508 cm^3
• Polarizability: 37.030117 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds