1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 234972
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: n1(c(c(cc1C)C=O)C)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=Cc1cc(n(c1C)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C16H17NO3/c1-11-7-13(9-18)12(2)17(11)8-14-10-19-15-5-3-4-6-16(15)20-14/h3-7,9,14H,8,10H2,1-2H3
• InChIKey: NYKIPZHKNMOQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06357446
• PubChem SID: 164290882
• PubChem CID: 3844304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7630515
• LogD (pH = 7.4): 2.7630515
• Log P: 2.7630515
• Molar Refractivity: 77.3135 cm^3
• Polarizability: 29.126656 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.575

Product Information

• Purity: 95%