(4E)-4-[(2E)-3-phenylprop-2-en-1-ylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 119678
• Molecular Formular: C18H12O3
• Molecular Mass: 276.28608
• Monoisotopic Mass: 276.07864424
• SMILES: O1C(=O)/C(=C/C=C/c2ccccc2)/c2c(C1=O)cccc2
• Canonical SMILES: O=C1OC(=O)c2c(/C/1=C\C=C\c1ccccc1)cccc2
• InChI: InChI=1S/C18H12O3/c19-17-15-11-5-4-10-14(15)16(18(20)21-17)12-6-9-13-7-2-1-3-8-13/h1-12H/b9-6+,16-12+
• InChIKey: IAGOJUIEGHOPKG-LVEAOLTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(2E)-3-phenylprop-2-en-1-ylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: (4E)-4-[(2E)-3-phenylprop-2-en-1-ylidene]-2-benzopyran-1,3-dione
• Synonyms: (E)-4-((E)-3-phenylallylidene)isochroman-1,3-dione

Database IDs

• PubChem SID: 162108123
• PubChem CID: 16394644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.356478
• LogD (pH = 7.4): 4.356478
• Log P: 4.356478
• Molar Refractivity: 81.8814 cm^3
• Polarizability: 30.71197 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true