1-(4-hydroxyphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one

• ChemBase ID: 44217
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: C(=C\c1ccc(cc1)C(C)C)/C(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H18O2/c1-13(2)15-6-3-14(4-7-15)5-12-18(20)16-8-10-17(19)11-9-16/h3-13,19H,1-2H3/b12-5+
• InChIKey: HGQUTJXFBWOUHB-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one; (2E)-1-(4-hydroxyphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-3-(4-isopropylphenyl)prop-2-en-1-one; (2E)-1-(4-hydroxyphenyl)-3-(4-isopropylphenyl)prop-2-en-1-one
• Synonyms: 4'-Hydroxy-4-isopropylchalcone; 1-(4-Hydroxyphenyl)-3-(4-isopropylphenyl)-2-propen-1-one

Database IDs

• CAS Number: 155269-25-3
• MDL Number: MFCD03788396
• PubChem SID: 162048980
• PubChem CID: 6144622

CALCULATED PROPERTIES

• Acid pKa: 7.8732557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.829946
• LogD (pH = 7.4): 4.7068124
• Log P: 4.831769
• Molar Refractivity: 83.0487 cm^3
• Polarizability: 31.411757 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%