(2E)-7-methoxy-2-[(4-methoxyphenyl)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 185565
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: C1(=O)/C(=C/c2ccc(cc2)OC)/CCc2c1cc(cc2)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CCc2c(C1=O)cc(cc2)OC
• InChI: InChI=1S/C19H18O3/c1-21-16-8-3-13(4-9-16)11-15-6-5-14-7-10-17(22-2)12-18(14)19(15)20/h3-4,7-12H,5-6H2,1-2H3/b15-11+
• InChIKey: HDHOCGNMVFRDLT-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-7-methoxy-2-[(4-methoxyphenyl)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (2E)-7-methoxy-2-[(4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

Database IDs

• PubChem SID: 164241475
• PubChem CID: 702631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.020229
• LogD (pH = 7.4): 4.020229
• Log P: 4.020229
• Molar Refractivity: 87.3995 cm^3
• Polarizability: 33.24557 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds