7-[(2-chloroprop-2-en-1-yl)oxy]-5-hydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 202394
• Molecular Formular: C18H13ClO4
• Molecular Mass: 328.74642
• Monoisotopic Mass: 328.05023658
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=C)Cl)c1ccccc1
• Canonical SMILES: ClC(=C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C18H13ClO4/c1-11(19)10-22-13-7-14(20)18-15(21)9-16(23-17(18)8-13)12-5-3-2-4-6-12/h2-9,20H,1,10H2
• InChIKey: XCFZKENOMYJGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-chloroprop-2-en-1-yl)oxy]-5-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[(2-chloroprop-2-en-1-yl)oxy]-5-hydroxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164258304
• PubChem CID: 5574103

CALCULATED PROPERTIES

• Acid pKa: 8.553398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1237807
• LogD (pH = 7.4): 4.094925
• Log P: 4.1241612
• Molar Refractivity: 89.2942 cm^3
• Polarizability: 33.671566 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds