12-methyl-3-(4-phenoxyphenyl)-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 206752
• Molecular Formular: C28H21NO4
• Molecular Mass: 435.47064
• Monoisotopic Mass: 435.14705816
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C28H21NO4/c1-18-26-19(15-25-23-9-5-6-10-24(23)28(30)33-27(18)25)16-29(17-31-26)20-11-13-22(14-12-20)32-21-7-3-2-4-8-21/h2-15H,16-17H2,1H3
• InChIKey: KVHKJXXIGMPZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262662
• PubChem CID: 1777093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.552458
• LogD (pH = 7.4): 6.552458
• Log P: 6.552458
• Molar Refractivity: 126.566 cm^3
• Polarizability: 49.58588 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