(2E)-3-(4-hydroxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 44212
• Molecular Formular: C19H14O2
• Molecular Mass: 274.31326
• Monoisotopic Mass: 274.09937969
• SMILES: C(=C\c1ccc(cc1)O)/C(=O)c1cc2c(cc1)cccc2
• Canonical SMILES: Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H14O2/c20-18-10-5-14(6-11-18)7-12-19(21)17-9-8-15-3-1-2-4-16(15)13-17/h1-13,20H/b12-7+
• InChIKey: VUXHIPRYBOEAAE-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one; 3-(4-hydroxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-hydroxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one; 3-(4-hydroxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• Synonyms: 3-(4-Hydroxyphenyl)-1-(2-naphthyl)-2-propen-1-one; 2-[3-(4-Hydroxyphenyl)acryloyl]naphthalene

Database IDs

• CAS Number: 57221-63-3
• MDL Number: MFCD03788395
• PubChem SID: 162048975
• PubChem CID: 5945713

CALCULATED PROPERTIES

• Acid pKa: 9.035386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.576111
• LogD (pH = 7.4): 4.5663548
• Log P: 4.5762367
• Molar Refractivity: 85.3081 cm^3
• Polarizability: 33.54576 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%