2-methyl-6-(4-phenoxyphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 204516
• Molecular Formular: C27H23NO4
• Molecular Mass: 425.47582
• Monoisotopic Mass: 425.16270822
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCC2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H23NO4/c1-17-25-18(14-24-22-8-5-9-23(22)27(29)32-26(17)24)15-28(16-30-25)19-10-12-21(13-11-19)31-20-6-3-2-4-7-20/h2-4,6-7,10-14H,5,8-9,15-16H2,1H3
• InChIKey: DTKVHBAHKBCJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(4-phenoxyphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC Traditional name: 2-methyl-6-(4-phenoxyphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164260426
• PubChem CID: 1768939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.086278
• LogD (pH = 7.4): 6.086278
• Log P: 6.086278
• Molar Refractivity: 122.6134 cm^3
• Polarizability: 46.94459 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds