4-(5-chloro-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one

• ChemBase ID: 208053
• Molecular Formular: C18H11ClO3
• Molecular Mass: 310.73114
• Monoisotopic Mass: 310.03967189
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)C)oc2c(c1)cc(cc2)Cl
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1)cc(cc2)Cl
• InChI: InChI=1S/C18H11ClO3/c1-10-2-4-13-14(9-18(20)22-16(13)6-10)17-8-11-7-12(19)3-5-15(11)21-17/h2-9H,1H3
• InChIKey: RAECJJHGEYMCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-chloro-1-benzofuran-2-yl)-7-methylchromen-2-one

Database IDs

• PubChem SID: 164263963
• PubChem CID: 1782458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.413149
• LogD (pH = 7.4): 4.413149
• Log P: 4.413149
• Molar Refractivity: 93.6659 cm^3
• Polarizability: 33.2866 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds