(2E)-3-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

• ChemBase ID: 210890
• Molecular Formular: C18H15ClO4
• Molecular Mass: 330.7623
• Monoisotopic Mass: 330.06588664
• SMILES: c1(C(=O)/C=C/c2c3c(cc(c2)Cl)COCO3)c(ccc(c1)C)O
• Canonical SMILES: Clc1cc(/C=C/C(=O)c2cc(C)ccc2O)c2c(c1)COCO2
• InChI: InChI=1S/C18H15ClO4/c1-11-2-4-16(20)15(6-11)17(21)5-3-12-7-14(19)8-13-9-22-10-23-18(12)13/h2-8,20H,9-10H2,1H3/b5-3+
• InChIKey: BQALBBHDRKCYAN-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164266800
• PubChem CID: 6216948

CALCULATED PROPERTIES

• Acid pKa: 8.546273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.01052
• LogD (pH = 7.4): 4.9811635
• Log P: 5.0109076
• Molar Refractivity: 89.5747 cm^3
• Polarizability: 33.89187 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds