4-(3,5-dimethoxyphenoxy)benzaldehyde

• ChemBase ID: 264456
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(cc(cc(c1)OC)OC)Oc1ccc(C=O)cc1
• Canonical SMILES: COc1cc(Oc2ccc(cc2)C=O)cc(c1)OC
• InChI: InChI=1S/C15H14O4/c1-17-13-7-14(18-2)9-15(8-13)19-12-5-3-11(10-16)4-6-12/h3-10H,1-2H3
• InChIKey: DCTJEWSCQVMUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethoxyphenoxy)benzaldehyde
• IUPAC Traditional name: 4-(3,5-dimethoxyphenoxy)benzaldehyde
• Synonyms: 4-(3,5-dimethoxyphenoxy)benzaldehyde

Database IDs

• MDL Number: MFCD12687101
• PubChem SID: 164320366
• PubChem CID: 43589934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8706927
• LogD (pH = 7.4): 2.8706927
• Log P: 2.8706927
• Molar Refractivity: 71.8092 cm^3
• Polarizability: 27.583727 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.601

Product Information

• Purity: 95%