ethyl 2-(7-methoxynaphthalen-1-yl)acetate

• ChemBase ID: 288678
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: O=C(OCC)Cc1c2cc(OC)ccc2ccc1
• Canonical SMILES: CCOC(=O)Cc1cccc2c1cc(OC)cc2
• InChI: InChI=1S/C15H16O3/c1-3-18-15(16)9-12-6-4-5-11-7-8-13(17-2)10-14(11)12/h4-8,10H,3,9H2,1-2H3
• InChIKey: VPXDDUIYFMKQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(7-methoxynaphthalen-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(7-methoxynaphthalen-1-yl)acetate
• Synonyms: Ethyl 2-(7-methoxynaphthalen-1-yl)acetate; 7-methoxy-1-Naphthaleneacetic acid ethyl ester

Database IDs

• CAS Number: 6836-21-1
• PubChem SID: 180674209
• PubChem CID: 13570063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9455016
• LogD (pH = 7.4): 2.9455016
• Log P: 2.9455016
• Molar Refractivity: 69.7967 cm^3
• Polarizability: 28.49399 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%