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

• ChemBase ID: 208086
• Molecular Formular: C28H20O5
• Molecular Mass: 436.4554
• Monoisotopic Mass: 436.13107374
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)/C=C/c1ccccc1)cc2
• Canonical SMILES: O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O)/C=C/c1ccccc1
• InChI: InChI=1S/C28H20O5/c1-18-21(15-20-9-5-6-10-24(20)31-18)16-26-28(30)23-13-12-22(17-25(23)33-26)32-27(29)14-11-19-7-3-2-4-8-19/h2-18H,1H3/b14-11+,26-16-
• InChIKey: REVLGCJWUCABLD-BVRFCPFQSA-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 (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164263996
• PubChem CID: 16402077

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.669587
• LogD (pH = 7.4): 5.669587
• Log P: 5.669587
• Molar Refractivity: 127.5909 cm^3
• Polarizability: 48.041813 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds