4-(2,4,6-trimethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 205199
• Molecular Formular: C24H21NO3
• Molecular Mass: 371.42844
• Monoisotopic Mass: 371.15214354
• SMILES: c12c3CN(c4c(cc(cc4C)C)C)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C24H21NO3/c1-14-10-15(2)22(16(3)11-14)25-12-20-21(27-13-25)9-8-18-17-6-4-5-7-19(17)24(26)28-23(18)20/h4-11H,12-13H2,1-3H3
• InChIKey: WNWCTJIVAGKNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,6-trimethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-(2,4,6-trimethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164261109
• PubChem CID: 1772223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0790133
• LogD (pH = 7.4): 6.0790133
• Log P: 6.0790133
• Molar Refractivity: 110.4076 cm^3
• Polarizability: 42.7857 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