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

• ChemBase ID: 226811
• Molecular Formular: C22H19NO7
• Molecular Mass: 409.38876
• Monoisotopic Mass: 409.11615195
• SMILES: c12c(OC(C2c2ccc(OCC(=O)N)cc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(cc1)OCC(=O)N)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H19NO7/c1-2-27-22(26)20-17(12-7-9-13(10-8-12)28-11-16(23)24)18-19(30-20)14-5-3-4-6-15(14)29-21(18)25/h3-10,17,20H,2,11H2,1H3,(H2,23,24)
• InChIKey: ZQWZZZWAKCZION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282721
• PubChem CID: 71753962

CALCULATED PROPERTIES

• Acid pKa: 15.315784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2694455
• LogD (pH = 7.4): 1.2694455
• Log P: 1.2694455
• Molar Refractivity: 105.1018 cm^3
• Polarizability: 40.851078 Å^3
• Polar Surface Area: 114.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds