3-[4-(benzyloxy)phenyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 204316
• Molecular Formular: C29H23NO4
• Molecular Mass: 449.49722
• Monoisotopic Mass: 449.16270822
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H23NO4/c1-19-27-21(15-26-24-9-5-6-10-25(24)29(31)34-28(19)26)16-30(18-33-27)22-11-13-23(14-12-22)32-17-20-7-3-2-4-8-20/h2-15H,16-18H2,1H3
• InChIKey: FDQMPKQELRXZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164260226
• PubChem CID: 1768407

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6189723
• LogD (pH = 7.4): 6.6189723
• Log P: 6.6189723
• Molar Refractivity: 131.401 cm^3
• Polarizability: 51.368465 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds