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

• ChemBase ID: 202024
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)cc(c2c2c(c(=O)o1)cccc2)C
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c3c(c1c(c2)C)cccc3
• InChI: InChI=1S/C24H21NO4/c1-15-11-21-20(23-22(15)18-5-3-4-6-19(18)24(26)29-23)13-25(14-28-21)12-16-7-9-17(27-2)10-8-16/h3-11H,12-14H2,1-2H3
• InChIKey: SMPGZSQKESTSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)methyl]-9-methyl-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-[(4-methoxyphenyl)methyl]-9-methyl-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: 164257934
• PubChem CID: 1762841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.724281
• LogD (pH = 7.4): 4.727807
• Log P: 4.7278523
• Molar Refractivity: 110.9025 cm^3
• Polarizability: 43.989483 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds