8-(4-chlorobenzoyl)-4,9-dimethyl-2H-furo[2,3-h]chromen-2-one

• ChemBase ID: 189027
• Molecular Formular: C20H13ClO4
• Molecular Mass: 352.76782
• Monoisotopic Mass: 352.05023658
• SMILES: c1(c(c2c3c(c(cc(=O)o3)C)ccc2o1)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1oc2c(c1C)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C20H13ClO4/c1-10-9-16(22)25-20-14(10)7-8-15-17(20)11(2)19(24-15)18(23)12-3-5-13(21)6-4-12/h3-9H,1-2H3
• InChIKey: PWMBGXSHTBODPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chlorobenzoyl)-4,9-dimethyl-2H-furo[2,3-h]chromen-2-one
• IUPAC Traditional name: 8-(4-chlorobenzoyl)-4,9-dimethylfuro[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164244937
• PubChem CID: 1038462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.738698
• LogD (pH = 7.4): 4.738698
• Log P: 4.738698
• Molar Refractivity: 94.9707 cm^3
• Polarizability: 37.205124 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds