4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase ID: 4249
• Molecular Formular: C24H13Br2ClO4
• Molecular Mass: 560.61862
• Monoisotopic Mass: 557.88691058
• SMILES: Oc1c(Br)cc(cc1)C1(OC(=O)c2c3c(cccc13)c(Cl)cc2)c1cc(Br)c(O)cc1
• Canonical SMILES: Brc1cc(ccc1O)C1(OC(=O)c2c3c1cccc3c(cc2)Cl)c1ccc(c(c1)Br)O
• InChI: InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
• InChIKey: GFGZCXHXQCQRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC Traditional name: 4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one
• Synonyms: 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN

Database IDs

• PubChem SID: 160967681; 46505627
• PubChem CID: 5288329

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7752657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.4820423
• LogD (pH = 7.4): 7.3194723
• Log P: 7.4843283
• Molar Refractivity: 127.5379 cm^3
• Polarizability: 49.361652 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.9
• LOG S: -6.24
• Solubility (Water): 3.23e-04 g/l

DETAILS

DrugBank - DB04696

Drug information: experimental