4-[4-(propan-2-yl)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 200104
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3)C
• InChI: InChI=1S/C24H25NO3/c1-15(2)16-7-9-17(10-8-16)25-13-21-22(27-14-25)12-11-19-18-5-3-4-6-20(18)24(26)28-23(19)21/h7-12,15H,3-6,13-14H2,1-2H3
• InChIKey: DUCFIYAFYDPVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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: 164256014
• PubChem CID: 1805032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.762147
• LogD (pH = 7.4): 5.762147
• Log P: 5.762147
• Molar Refractivity: 110.1232 cm^3
• Polarizability: 42.140484 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds