4-(3-methoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 204560
• Molecular Formular: C22H17NO4
• Molecular Mass: 359.37468
• Monoisotopic Mass: 359.11575803
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H17NO4/c1-25-15-6-4-5-14(11-15)23-12-19-20(26-13-23)10-9-17-16-7-2-3-8-18(16)22(24)27-21(17)19/h2-11H,12-13H2,1H3
• InChIKey: WZKZTPHQRZQOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164260470
• PubChem CID: 1769061

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.381078
• LogD (pH = 7.4): 4.381078
• Log P: 4.381078
• Molar Refractivity: 101.7472 cm^3
• Polarizability: 39.98767 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds