(4E)-4-(ethoxymethylidene)-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 231006
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: C\1(=C\OCC)/C(=O)OC(=O)c2c1cccc2
• Canonical SMILES: CCO/C=C\1/C(=O)OC(=O)c2c1cccc2
• InChI: InChI=1S/C12H10O4/c1-2-15-7-10-8-5-3-4-6-9(8)11(13)16-12(10)14/h3-7H,2H2,1H3/b10-7+
• InChIKey: DVHWPERWSCRNCH-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(ethoxymethylidene)-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: (4E)-4-(ethoxymethylidene)-2-benzopyran-1,3-dione
• Synonyms: 4-Ethoxymethylene-isochroman-1,3-dione

Database IDs

• CAS Number: 78364-06-4
• MDL Number: MFCD03964622
• PubChem SID: 164286916
• PubChem CID: 5795476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1053462
• LogD (pH = 7.4): 2.1053462
• Log P: 2.1053462
• Molar Refractivity: 57.2718 cm^3
• Polarizability: 21.994968 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%