1-(6-methoxynaphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 86150
• Molecular Formular: C18H14O2S
• Molecular Mass: 294.36756
• Monoisotopic Mass: 294.07145069
• SMILES: s1c(ccc1)/C=C/C(=O)c1ccc2cc(ccc2c1)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C18H14O2S/c1-20-16-7-6-13-11-15(5-4-14(13)12-16)18(19)9-8-17-3-2-10-21-17/h2-12H,1H3
• InChIKey: LHQGBQQCMOVGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxynaphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(6-methoxynaphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(6-methoxy-2-naphthyl)-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00221010
• PubChem SID: 162073266
• PubChem CID: 5712510

CALCULATED PROPERTIES

• Acid pKa: 15.594195
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.635012
• LogD (pH = 7.4): 4.635012
• Log P: 4.635012
• Molar Refractivity: 86.6803 cm^3
• Polarizability: 34.035473 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true