(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate

• ChemBase ID: 209126
• Molecular Formular: C26H18O5
• Molecular Mass: 410.41812
• Monoisotopic Mass: 410.11542368
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C26H18O5/c1-16-19(13-18-9-5-6-10-22(18)29-16)14-24-25(27)21-12-11-20(15-23(21)31-24)30-26(28)17-7-3-2-4-8-17/h2-16H,1H3/b24-14-
• InChIKey: ZFBVCHBAJWUCFA-OYKKKHCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl benzoate

Database IDs

• PubChem SID: 164265036
• PubChem CID: 16402619

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.130996
• LogD (pH = 7.4): 5.130996
• Log P: 5.130996
• Molar Refractivity: 117.8452 cm^3
• Polarizability: 44.494663 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