2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 233849
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)CC1Oc2c(OC1)cccc2
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C17H18ClNO3/c1-11-7-14(15(20)8-18)12(2)19(11)9-13-10-21-16-5-3-4-6-17(16)22-13/h3-7,13H,8-10H2,1-2H3
• InChIKey: GSFHOSYSNDVKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD04625438
• PubChem SID: 164289759
• PubChem CID: 3682004

CALCULATED PROPERTIES

• Acid pKa: 15.357158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1455405
• LogD (pH = 7.4): 3.1455405
• Log P: 3.1455405
• Molar Refractivity: 85.8855 cm^3
• Polarizability: 32.80837 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%