(2E)-1-(5-bromo-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 193724
• Molecular Formular: C18H17BrO5
• Molecular Mass: 393.22858
• Monoisotopic Mass: 392.02593564
• SMILES: c1(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)c(ccc(c1)Br)O
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(Br)ccc2O)cc(c1OC)OC
• InChI: InChI=1S/C18H17BrO5/c1-22-16-8-11(9-17(23-2)18(16)24-3)4-6-14(20)13-10-12(19)5-7-15(13)21/h4-10,21H,1-3H3/b6-4+
• InChIKey: VNKAECNTPNCCBO-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(5-bromo-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(5-bromo-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164249634
• PubChem CID: 5939159

CALCULATED PROPERTIES

• Acid pKa: 7.7590303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.530131
• LogD (pH = 7.4): 4.3762817
• Log P: 4.532499
• Molar Refractivity: 95.8703 cm^3
• Polarizability: 36.298164 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds