4-[(2-chlorophenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 204052
• Molecular Formular: C22H16ClNO3
• Molecular Mass: 377.82034
• Monoisotopic Mass: 377.08187106
• SMILES: c12c3c(OCN(C3)Cc3c(Cl)cccc3)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1ccccc1CN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H16ClNO3/c23-19-8-4-1-5-14(19)11-24-12-18-20(26-13-24)10-9-16-15-6-2-3-7-17(15)22(25)27-21(16)18/h1-10H,11-13H2
• InChIKey: KSFUOJXTLZHCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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: 164259962
• PubChem CID: 1767629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9748774
• LogD (pH = 7.4): 4.976131
• Log P: 4.9761467
• Molar Refractivity: 104.2029 cm^3
• Polarizability: 41.56055 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds