(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,5-dimethoxybenzoate

• ChemBase ID: 207877
• Molecular Formular: C27H20O7
• Molecular Mass: 456.4435
• Monoisotopic Mass: 456.12090298
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1cc(cc(c1)OC)OC)cc2
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C27H20O7/c1-30-20-11-18(12-21(13-20)31-2)27(29)33-19-7-8-22-24(14-19)34-25(26(22)28)10-16-9-17-5-3-4-6-23(17)32-15-16/h3-14H,15H2,1-2H3/b25-10-
• InChIKey: UYDFFGGNQIGJFS-MRUKODCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,5-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl 3,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164263787
• PubChem CID: 1781638

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.399079
• LogD (pH = 7.4): 4.399079
• Log P: 4.399079
• Molar Refractivity: 126.3528 cm^3
• Polarizability: 47.69981 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds