4-(3-chloro-4-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: 205876
• Molecular Formular: C22H16ClNO4
• Molecular Mass: 393.81974
• Monoisotopic Mass: 393.07678568
• SMILES: c12c3CN(c4cc(c(cc4)OC)Cl)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H16ClNO4/c1-26-20-8-6-13(10-18(20)23)24-11-17-19(27-12-24)9-7-15-14-4-2-3-5-16(14)22(25)28-21(15)17/h2-10H,11-12H2,1H3
• InChIKey: CRTMCQMFTHNCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-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-chloro-4-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: 164261786
• PubChem CID: 1775224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9851227
• LogD (pH = 7.4): 4.9851227
• Log P: 4.9851227
• Molar Refractivity: 106.552 cm^3
• Polarizability: 41.862724 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