1-(3,5-dichloro-2-hydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 84089
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: o1c(ccc1)/C=C/C(=O)c1c(c(cc(c1)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)/C=C/c1ccco1)O
• InChI: InChI=1S/C13H8Cl2O3/c14-8-6-10(13(17)11(15)7-8)12(16)4-3-9-2-1-5-18-9/h1-7,17H
• InChIKey: MIKNUQMCCASJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-2-hydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(3,5-dichloro-2-hydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
• Synonyms: 1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-furyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00124146
• PubChem SID: 162071205
• PubChem CID: 5709461

CALCULATED PROPERTIES

• Acid pKa: 6.2039356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4274826
• LogD (pH = 7.4): 3.3376899
• Log P: 4.505096
• Molar Refractivity: 70.8584 cm^3
• Polarizability: 26.635479 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true