(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase ID: 210128
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C21H16O5/c1-12-15(9-14-5-3-4-6-18(14)24-12)10-20-21(23)17-8-7-16(25-13(2)22)11-19(17)26-20/h3-12H,1-2H3/b20-10-
• InChIKey: CWUONSUTGUMRNQ-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl acetate

Database IDs

• PubChem SID: 164266038
• PubChem CID: 16403135

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0768218
• LogD (pH = 7.4): 3.0768218
• Log P: 3.0768218
• Molar Refractivity: 97.1747 cm^3
• Polarizability: 36.77473 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds