4-(3,4-dimethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 204997
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C23H23NO3/c1-14-7-8-16(11-15(14)2)24-12-20-21(26-13-24)10-9-18-17-5-3-4-6-19(17)23(25)27-22(18)20/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: CYZKJWFGAGUDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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: 164260907
• PubChem CID: 1771584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5439806
• LogD (pH = 7.4): 5.5439806
• Log P: 5.5439806
• Molar Refractivity: 106.0148 cm^3
• Polarizability: 40.22095 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