4-[4-(propan-2-yl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 201765
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3)C
• InChI: InChI=1S/C23H23NO3/c1-14(2)15-6-8-16(9-7-15)24-12-20-21(26-13-24)11-10-18-17-4-3-5-19(17)23(25)27-22(18)20/h6-11,14H,3-5,12-13H2,1-2H3
• InChIKey: QFGZJDRGKHJCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 4-(4-isopropylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164257675
• PubChem CID: 1762105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3175783
• LogD (pH = 7.4): 5.3175783
• Log P: 5.3175783
• Molar Refractivity: 105.5222 cm^3
• Polarizability: 40.297283 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds