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

• ChemBase ID: 204254
• Molecular Formular: C22H16ClNO3
• Molecular Mass: 377.82034
• Monoisotopic Mass: 377.08187106
• SMILES: c12c3CN(c4cc(c(cc4)C)Cl)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Cc1ccc(cc1Cl)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H16ClNO3/c1-13-6-7-14(10-19(13)23)24-11-18-20(26-12-24)9-8-16-15-4-2-3-5-17(15)22(25)27-21(16)18/h2-10H,11-12H2,1H3
• InChIKey: WQDUXRRSSAHUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methylphenyl)-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-methylphenyl)-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: 164260164
• PubChem CID: 1768255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.656215
• LogD (pH = 7.4): 5.656215
• Log P: 5.656215
• Molar Refractivity: 105.13 cm^3
• Polarizability: 41.089596 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds