ethyl 3-(3-chloro-4-hydroxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226511
• Molecular Formular: C20H15ClO6
• Molecular Mass: 386.7825
• Monoisotopic Mass: 386.05571588
• SMILES: c12c(OC(C2c2cc(c(cc2)O)Cl)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)Cl)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H15ClO6/c1-2-25-20(24)18-15(10-7-8-13(22)12(21)9-10)16-17(27-18)11-5-3-4-6-14(11)26-19(16)23/h3-9,15,18,22H,2H2,1H3
• InChIKey: KIKZSKMYILLQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-chloro-4-hydroxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3-chloro-4-hydroxyphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282421
• PubChem CID: 71753676

CALCULATED PROPERTIES

• Acid pKa: 7.930754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0549588
• LogD (pH = 7.4): 2.9452977
• Log P: 3.0565555
• Molar Refractivity: 97.5175 cm^3
• Polarizability: 37.782413 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds