5-methoxy-8-(3-phenylprop-2-ynoyl)naphthalen-1-yl benzoate

• ChemBase ID: 202865
• Molecular Formular: C27H18O4
• Molecular Mass: 406.42942
• Monoisotopic Mass: 406.12050906
• SMILES: c12c(OC(=O)c3ccccc3)cccc2c(ccc1C(=O)C#Cc1ccccc1)OC
• Canonical SMILES: COc1ccc(c2c1cccc2OC(=O)c1ccccc1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C27H18O4/c1-30-24-18-16-21(23(28)17-15-19-9-4-2-5-10-19)26-22(24)13-8-14-25(26)31-27(29)20-11-6-3-7-12-20/h2-14,16,18H,1H3
• InChIKey: KRQOAWMCRRGCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-8-(3-phenylprop-2-ynoyl)naphthalen-1-yl benzoate
• IUPAC Traditional name: 5-methoxy-8-(3-phenylprop-2-ynoyl)naphthalen-1-yl benzoate

Database IDs

• PubChem SID: 164258775
• PubChem CID: 12717228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.399684
• LogD (pH = 7.4): 6.399684
• Log P: 6.399684
• Molar Refractivity: 116.9817 cm^3
• Polarizability: 46.610115 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds