(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl propanoate

• ChemBase ID: 201585
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OC(=O)CC)cc2
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C19H16O5/c1-3-18(20)23-14-8-9-15-16(11-14)24-17(19(15)21)10-12-4-6-13(22-2)7-5-12/h4-11H,3H2,1-2H3/b17-10-
• InChIKey: OOCHTKUPSCRROH-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257495
• PubChem CID: 1760472

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3523998
• LogD (pH = 7.4): 3.3523998
• Log P: 3.3523998
• Molar Refractivity: 89.2688 cm^3
• Polarizability: 34.060318 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds