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

• ChemBase ID: 207277
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H25NO3/c1-16-23-17(13-22-20-7-5-6-8-21(20)25(28)30-24(16)22)14-27(15-29-23)19-11-9-18(10-12-19)26(2,3)4/h5-13H,14-15H2,1-4H3
• InChIKey: MFLGVFYGLWYFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263187
• PubChem CID: 1778584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.5972266
• LogD (pH = 7.4): 6.5972266
• Log P: 6.5972266
• Molar Refractivity: 118.9911 cm^3
• Polarizability: 46.55594 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