(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate

• ChemBase ID: 199710
• Molecular Formular: C22H16O6S
• Molecular Mass: 408.42384
• Monoisotopic Mass: 408.06675923
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1sccc1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cccs1
• InChI: InChI=1S/C22H16O6S/c1-25-16-8-5-13(10-18(16)26-2)11-19-21(23)15-7-6-14(12-17(15)28-19)27-22(24)20-4-3-9-29-20/h3-12H,1-2H3/b19-11-
• InChIKey: KBRRTYOBMSLSEX-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164255620
• PubChem CID: 1755974

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4612484
• LogD (pH = 7.4): 4.4612484
• Log P: 4.4612484
• Molar Refractivity: 108.6655 cm^3
• Polarizability: 41.168564 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds