4-(5-chloro-2,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 207481
• Molecular Formular: C23H22ClNO5
• Molecular Mass: 427.87748
• Monoisotopic Mass: 427.11865049
• SMILES: c12c3CN(c4cc(c(cc4OC)OC)Cl)COc3ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3)Cl
• InChI: InChI=1S/C23H22ClNO5/c1-27-20-10-21(28-2)18(9-17(20)24)25-11-16-19(29-12-25)8-7-14-13-5-3-4-6-15(13)23(26)30-22(14)16/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: MQSXTQRTELSINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 4-(5-chloro-2,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164263391
• PubChem CID: 1779864

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.80584
• LogD (pH = 7.4): 4.80584
• Log P: 4.80584
• Molar Refractivity: 113.6636 cm^3
• Polarizability: 43.64452 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds