(5E)-2-methyl-5-(phenylmethylidene)-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase ID: 220742
• Molecular Formular: C24H20N2O3
• Molecular Mass: 384.4272
• Monoisotopic Mass: 384.14739251
• SMILES: c12c(O/C(=C/c3ccccc3)/C1=O)c(c1c(c2)CN(CO1)Cc1cnccc1)C
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1O/C(=C/c1ccccc1)/C2=O)Cc1cccnc1
• InChI: InChI=1S/C24H20N2O3/c1-16-23-19(14-26(15-28-23)13-18-8-5-9-25-12-18)11-20-22(27)21(29-24(16)20)10-17-6-3-2-4-7-17/h2-12H,13-15H2,1H3/b21-10+
• InChIKey: PFVJOXVULCULMU-UFFVCSGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-2-methyl-5-(phenylmethylidene)-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC Traditional name: (5E)-2-methyl-5-(phenylmethylidene)-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

Database IDs

• PubChem SID: 164276652
• PubChem CID: 42506787

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9339216
• LogD (pH = 7.4): 3.9446592
• Log P: 3.944798
• Molar Refractivity: 112.3896 cm^3
• Polarizability: 42.72664 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds