2,5-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 31443
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: n1(c2cc3c(cc2C)OCCO3)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C16H17NO3/c1-10-6-15-16(20-5-4-19-15)8-14(10)17-11(2)7-13(9-18)12(17)3/h6-9H,4-5H2,1-3H3
• InChIKey: OFZXVFPDWWIKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-(7-methyl-2,3-dihydro-benzo[1,4]-dioxin-6-yl)-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07402329
• PubChem SID: 160994750
• PubChem CID: 6498853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0503
• LogD (pH = 7.4): 2.0503
• Log P: 2.0503
• Molar Refractivity: 88.6924 cm^3
• Polarizability: 29.80055 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false