(2E)-3-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 188009
• Molecular Formular: C18H15ClO5
• Molecular Mass: 346.7617
• Monoisotopic Mass: 346.06080126
• SMILES: c1(c(cc(cc1)OC)O)C(=O)/C=C/c1c2c(cc(c1)Cl)COCO2
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1cc(Cl)cc2c1OCOC2
• InChI: InChI=1S/C18H15ClO5/c1-22-14-3-4-15(17(21)8-14)16(20)5-2-11-6-13(19)7-12-9-23-10-24-18(11)12/h2-8,21H,9-10H2,1H3/b5-2+
• InChIKey: ALYKIIZTHJRFPD-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164243919
• PubChem CID: 5910728

CALCULATED PROPERTIES

• Acid pKa: 8.104503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3387446
• LogD (pH = 7.4): 4.262204
• Log P: 4.3398147
• Molar Refractivity: 90.9967 cm^3
• Polarizability: 34.67007 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds