(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase ID: 207939
• Molecular Formular: C23H14O6
• Molecular Mass: 386.35366
• Monoisotopic Mass: 386.07903817
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C23H14O6/c24-22-17-8-7-16(28-23(25)19-6-3-9-26-19)12-20(17)29-21(22)11-14-10-15-4-1-2-5-18(15)27-13-14/h1-12H,13H2/b21-11-
• InChIKey: OTWDNRZHEXJIPQ-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164263849
• PubChem CID: 1781905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.774668
• LogD (pH = 7.4): 3.774668
• Log P: 3.774668
• Molar Refractivity: 105.8173 cm^3
• Polarizability: 39.545742 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds