(4E)-4-{[4-(dimethylamino)phenyl]methylidene}-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 121983
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: C\1(=C\c2ccc(N(C)C)cc2)/C(=O)OC(=O)c2c1cccc2
• Canonical SMILES: O=C1OC(=O)c2c(/C/1=C\c1ccc(cc1)N(C)C)cccc2
• InChI: InChI=1S/C18H15NO3/c1-19(2)13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)17(20)22-18(16)21/h3-11H,1-2H3/b16-11+
• InChIKey: UAISOHSJGIBKRC-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-benzopyran-1,3-dione
• Synonyms: (E)-4-(4-(dimethylamino)benzylidene)isochroman-1,3-dione

Database IDs

• PubChem SID: 162216336
• PubChem CID: 5907156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8862333
• LogD (pH = 7.4): 3.9366243
• Log P: 3.9373062
• Molar Refractivity: 85.9914 cm^3
• Polarizability: 32.082516 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true