2-(2,4-dichlorophenoxy)-1-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one

• ChemBase ID: 499604
• Molecular Formular: C13H13Cl2NO3
• Molecular Mass: 302.15322
• Monoisotopic Mass: 301.02724864
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H13Cl2NO3/c14-9-3-4-12(11(15)6-9)19-8-13(18)16-5-1-2-10(16)7-17/h1-4,6,10,17H,5,7-8H2
• InChIKey: UEWHKHRDOPKABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-1-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone
• Synonyms: {1-[(2,4-dichlorophenoxy)acetyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0358305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8674126
• LogD (pH = 7.4): 1.8674124
• Log P: 1.8674126
• Molar Refractivity: 74.1431 cm^3
• Polarizability: 28.60428 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -2.81
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4