ethyl 3-(7-chloro-2H-1,3-benzodioxol-5-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226618
• Molecular Formular: C21H15ClO7
• Molecular Mass: 414.7926
• Monoisotopic Mass: 414.0506305
• SMILES: c12c(OC(C2c2cc3c(c(c2)Cl)OCO3)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc(Cl)c3c(c1)OCO3)c(=O)oc1c2cccc1
• InChI: InChI=1S/C21H15ClO7/c1-2-25-21(24)19-15(10-7-12(22)18-14(8-10)26-9-27-18)16-17(29-19)11-5-3-4-6-13(11)28-20(16)23/h3-8,15,19H,2,9H2,1H3
• InChIKey: FTQPKJCRCLISQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(7-chloro-2H-1,3-benzodioxol-5-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(7-chloro-2H-1,3-benzodioxol-5-yl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282528
• PubChem CID: 71753776

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9833543
• LogD (pH = 7.4): 2.9833543
• Log P: 2.9833543
• Molar Refractivity: 101.3035 cm^3
• Polarizability: 39.690052 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds