2-(4-chlorophenyl)-N-{2-[2-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide

• ChemBase ID: 156963
• Molecular Formular: C23H22ClNO4
• Molecular Mass: 411.87808
• Monoisotopic Mass: 411.12373587
• SMILES: COc1cc(ccc1CCNC(=O)C(c1ccc(cc1)Cl)OCC#C)OCC#C
• Canonical SMILES: C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(cc1OC)OCC#C
• InChI: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-8-17(21(16-20)27-3)12-13-25-23(26)22(29-15-5-2)18-6-9-19(24)10-7-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)
• InChIKey: IQHQPCJSVRKTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-N-{2-[2-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide
• IUPAC Traditional name: 2-(4-chlorophenyl)-N-{2-[2-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide
• Synonyms: 2-(4-Chlorophenyl)-N-[3-methoxy-4-(2-propynyloxy)phenethyl]-2-(2-propynyloxy)acetamide; Mandipropamid; 2-(4-氯苯基)-N-[3-甲氧基-4-(2-丙炔基氧代)苯乙基]-2-(2-丙炔基氧代)乙酰胺; 双炔酰菌胺

Database IDs

• CAS Number: 374726-62-2
• PubChem SID: 162251100
• PubChem CID: 71312377

CALCULATED PROPERTIES

• Acid pKa: 14.057971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7136981
• LogD (pH = 7.4): 3.7136981
• Log P: 3.7136981
• Molar Refractivity: 112.4331 cm^3
• Polarizability: 43.102303 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 32805

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH