(4E)-12-(3-methoxypropyl)-4-(phenylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase ID: 223935
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12O/C(=C/c3ccccc3)/C(=O)c2ccc2c1CN(CO2)CCCOC
• Canonical SMILES: COCCCN1COc2c(C1)c1O/C(=C/c3ccccc3)/C(=O)c1cc2
• InChI: InChI=1S/C21H21NO4/c1-24-11-5-10-22-13-17-18(25-14-22)9-8-16-20(23)19(26-21(16)17)12-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3/b19-12+
• InChIKey: IXLFLEIAGLRDGE-XDHOZWIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-12-(3-methoxypropyl)-4-(phenylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC Traditional name: (4E)-12-(3-methoxypropyl)-4-(phenylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

Database IDs

• PubChem SID: 164279845
• PubChem CID: 49652603

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9228456
• LogD (pH = 7.4): 2.9373717
• Log P: 2.93756
• Molar Refractivity: 100.8016 cm^3
• Polarizability: 38.47885 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds