3-(4-chlorophenyl)-5-propyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187040
• Molecular Formular: C20H15ClO3
• Molecular Mass: 338.7843
• Monoisotopic Mass: 338.07097202
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCC)c2)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(c2)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C20H15ClO3/c1-2-3-13-8-20(22)24-19-10-18-16(9-15(13)19)17(11-23-18)12-4-6-14(21)7-5-12/h4-11H,2-3H2,1H3
• InChIKey: MZGDDQSYUXRICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-propyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-propylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164242950
• PubChem CID: 1757066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.382285
• LogD (pH = 7.4): 5.382285
• Log P: 5.382285
• Molar Refractivity: 93.8147 cm^3
• Polarizability: 38.434998 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds