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

• ChemBase ID: 206296
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c12c3CN(c4c(C(C)C)cccc4C)COc3ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3)C)C
• InChI: InChI=1S/C25H27NO3/c1-15(2)17-10-6-7-16(3)23(17)26-13-21-22(28-14-26)12-11-19-18-8-4-5-9-20(18)25(27)29-24(19)21/h6-7,10-12,15H,4-5,8-9,13-14H2,1-3H3
• InChIKey: MRJTXTDZANPJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-6-(propan-2-yl)phenyl]-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-isopropyl-6-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: 164262206
• PubChem CID: 1807370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2755685
• LogD (pH = 7.4): 6.2755685
• Log P: 6.2755685
• Molar Refractivity: 115.1644 cm^3
• Polarizability: 43.906876 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