(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase ID: 210090
• Molecular Formular: C20H14O5
• Molecular Mass: 334.32216
• Monoisotopic Mass: 334.08412355
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C20H14O5/c1-12(21)24-15-6-7-16-18(10-15)25-19(20(16)22)9-13-8-14-4-2-3-5-17(14)23-11-13/h2-10H,11H2,1H3/b19-9-
• InChIKey: NTIZHVFVILVHJV-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266000
• PubChem CID: 1789808

CALCULATED PROPERTIES

• Polarizability: 34.935913 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6602468
• LogD (pH = 7.4): 2.6602468
• Log P: 2.6602468
• Molar Refractivity: 92.7559 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds