4-(2-methylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 205013
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C22H21NO3/c1-14-6-2-5-9-19(14)23-12-18-20(25-13-23)11-10-16-15-7-3-4-8-17(15)22(24)26-21(16)18/h2,5-6,9-11H,3-4,7-8,12-13H2,1H3
• InChIKey: ACYNSIQYTBGPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 4-(2-methylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164260923
• PubChem CID: 1771634

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.030559
• LogD (pH = 7.4): 5.030559
• Log P: 5.030559
• Molar Refractivity: 100.9736 cm^3
• Polarizability: 38.457012 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds