4-[2-(4-methoxyphenyl)ethyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 205291
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c12c3c(OCN(C3)CCc3ccc(cc3)OC)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C24H21NO4/c1-27-17-8-6-16(7-9-17)12-13-25-14-21-22(28-15-25)11-10-19-18-4-2-3-5-20(18)24(26)29-23(19)21/h2-11H,12-15H2,1H3
• InChIKey: NCQLEFFILIFVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methoxyphenyl)ethyl]-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: 4-[2-(4-methoxyphenyl)ethyl]-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: 164261201
• PubChem CID: 1772583

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.468386
• LogD (pH = 7.4): 4.5026374
• Log P: 4.503092
• Molar Refractivity: 110.6163 cm^3
• Polarizability: 43.9922 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds