methyl 2-{[(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase ID: 201778
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OC(C(=O)OC)C)cc2
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O)C
• InChI: InChI=1S/C22H22O5/c1-13(2)16-7-5-15(6-8-16)11-20-21(23)18-10-9-17(12-19(18)27-20)26-14(3)22(24)25-4/h5-14H,1-4H3/b20-11-
• InChIKey: SIKIPCLWDIIQAH-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164257688
• PubChem CID: 6528824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.482254
• LogD (pH = 7.4): 4.482254
• Log P: 4.482254
• Molar Refractivity: 103.0479 cm^3
• Polarizability: 39.5223 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds