2,5-dichloro-3-[(2-hydroxy-3-phenoxypropyl)amino]-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

• ChemBase ID: 190977
• Molecular Formular: C19H23Cl2NO5
• Molecular Mass: 416.29562
• Monoisotopic Mass: 415.0953282
• SMILES: C1(=C(C(=O)C(C1(OC)OC)(Cl)CC=C)Cl)NCC(COc1ccccc1)O
• Canonical SMILES: COC1(OC)C(=C(C(=O)C1(Cl)CC=C)Cl)NCC(COc1ccccc1)O
• InChI: InChI=1S/C19H23Cl2NO5/c1-4-10-18(21)17(24)15(20)16(19(18,25-2)26-3)22-11-13(23)12-27-14-8-6-5-7-9-14/h4-9,13,22-23H,1,10-12H2,2-3H3
• InChIKey: YLFIDKCPLBXNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-[(2-hydroxy-3-phenoxypropyl)amino]-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one
• IUPAC Traditional name: 2,5-dichloro-3-[(2-hydroxy-3-phenoxypropyl)amino]-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

Database IDs

• PubChem SID: 164246887
• PubChem CID: 3774564

CALCULATED PROPERTIES

• Acid pKa: 14.0744505
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3256364
• LogD (pH = 7.4): 3.3256364
• Log P: 3.3256364
• Molar Refractivity: 104.9729 cm^3
• Polarizability: 40.714222 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds