7-(2-chloroethoxy)-3-phenyl-4H-chromen-4-one

• ChemBase ID: 81826
• Molecular Formular: C17H13ClO3
• Molecular Mass: 300.73632
• Monoisotopic Mass: 300.05532196
• SMILES: o1c2cc(ccc2c(=O)c(c1)c1ccccc1)OCCCl
• Canonical SMILES: ClCCOc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C17H13ClO3/c18-8-9-20-13-6-7-14-16(10-13)21-11-15(17(14)19)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
• InChIKey: HUHFZVGAKDYNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-chloroethoxy)-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-(2-chloroethoxy)-3-phenylchromen-4-one
• Synonyms: 7-(2-chloroethoxy)-3-phenyl-4H-chromen-4-one

Database IDs

• MDL Number: MFCD00219106
• PubChem SID: 162068945
• PubChem CID: 627075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8443868
• LogD (pH = 7.4): 3.8443868
• Log P: 3.8443868
• Molar Refractivity: 81.5467 cm^3
• Polarizability: 31.444433 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true