9-methyl-4-[(4-methylphenyl)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: 199474
• Molecular Formular: C24H21NO3
• Molecular Mass: 371.42844
• Monoisotopic Mass: 371.15214354
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)cc(c2c2c(c(=O)o1)cccc2)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c3c(c1c(c2)C)cccc3
• InChI: InChI=1S/C24H21NO3/c1-15-7-9-17(10-8-15)12-25-13-20-21(27-14-25)11-16(2)22-18-5-3-4-6-19(18)24(26)28-23(20)22/h3-11H,12-14H2,1-2H3
• InChIKey: RLHXRKFGMHBBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-4-[(4-methylphenyl)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: 9-methyl-4-[(4-methylphenyl)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: 164255384
• PubChem CID: 1803616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3917136
• LogD (pH = 7.4): 5.398853
• Log P: 5.398945
• Molar Refractivity: 109.4805 cm^3
• Polarizability: 43.262573 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