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

• ChemBase ID: 207968
• Molecular Formular: C26H18O5
• Molecular Mass: 410.41812
• Monoisotopic Mass: 410.11542368
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1c(C)cccc1)cc2
• Canonical SMILES: O=C1/C(=C/C2=Cc3c(OC2)cccc3)/Oc2c1ccc(c2)OC(=O)c1ccccc1C
• InChI: InChI=1S/C26H18O5/c1-16-6-2-4-8-20(16)26(28)30-19-10-11-21-23(14-19)31-24(25(21)27)13-17-12-18-7-3-5-9-22(18)29-15-17/h2-14H,15H2,1H3/b24-13-
• InChIKey: JKLQWFQCOADJOE-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263878
• PubChem CID: 1782020

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.227843
• LogD (pH = 7.4): 5.227843
• Log P: 5.227843
• Molar Refractivity: 118.4676 cm^3
• Polarizability: 44.418545 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds