20-(3-bromophenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2(10),3,8,14(19)-pentaen-18-one

• ChemBase ID: 215925
• Molecular Formular: C24H20BrNO3
• Molecular Mass: 450.3245
• Monoisotopic Mass: 449.06265551
• SMILES: C12=CC(C3=C(N1CCc1c2cc2c(c1)OCO2)CCCC3=O)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1C=C2N(C3=C1C(=O)CCC3)CCc1c2cc2OCOc2c1
• InChI: InChI=1S/C24H20BrNO3/c25-16-4-1-3-14(9-16)18-11-20-17-12-23-22(28-13-29-23)10-15(17)7-8-26(20)19-5-2-6-21(27)24(18)19/h1,3-4,9-12,18H,2,5-8,13H2
• InChIKey: ZLRQXSYDDUGYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-(3-bromophenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2(10),3,8,14(19)-pentaen-18-one
• IUPAC Traditional name: 20-(3-bromophenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2(10),3,8,14(19)-pentaen-18-one

Database IDs

• PubChem SID: 164271835
• PubChem CID: 16406434

CALCULATED PROPERTIES

• Acid pKa: 19.654501
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.491936
• LogD (pH = 7.4): 4.5087595
• Log P: 4.5089784
• Molar Refractivity: 117.4594 cm^3
• Polarizability: 43.887066 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds