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

• ChemBase ID: 206264
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c1-16-23-18(13-22-20-5-3-4-6-21(20)25(27)30-24(16)22)14-26(15-29-23)12-11-17-7-9-19(28-2)10-8-17/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: SVUNUCQOFLTSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262174
• PubChem CID: 1807280

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9595942
• LogD (pH = 7.4): 5.0157485
• Log P: 5.0165133
• Molar Refractivity: 115.6575 cm^3
• Polarizability: 45.759987 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