4-(4-methoxyphenyl)-12,14-dioxa-6-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,10,15-pentaene

• ChemBase ID: 215779
• Molecular Formular: C20H17NO3
• Molecular Mass: 319.35388
• Monoisotopic Mass: 319.12084341
• SMILES: c12n(cc(c1)c1ccc(cc1)OC)CCc1c2cc2c(c1)OCO2
• Canonical SMILES: COc1ccc(cc1)c1cn2c(c1)c1cc3OCOc3cc1CC2
• InChI: InChI=1S/C20H17NO3/c1-22-16-4-2-13(3-5-16)15-8-18-17-10-20-19(23-12-24-20)9-14(17)6-7-21(18)11-15/h2-5,8-11H,6-7,12H2,1H3
• InChIKey: LBGUQHLZUSSCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-12,14-dioxa-6-azatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(9),2,4,10,15-pentaene
• IUPAC Traditional name: 4-(4-methoxyphenyl)-12,14-dioxa-6-azatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(9),2,4,10,15-pentaene

Database IDs

• PubChem SID: 164271689
• PubChem CID: 7097368

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9967086
• LogD (pH = 7.4): 3.9967086
• Log P: 3.9967086
• Molar Refractivity: 91.4031 cm^3
• Polarizability: 37.74494 Å^3
• Polar Surface Area: 32.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds