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

• ChemBase ID: 198880
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: CC(C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O)C
• InChI: InChI=1S/C22H22O4/c1-13(2)16-7-5-15(6-8-16)11-20-21(23)18-10-9-17(12-19(18)26-20)25-22(24)14(3)4/h5-14H,1-4H3/b20-11-
• InChIKey: HAPRPBCUXBVPAG-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254790
• PubChem CID: 1803050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2980666
• LogD (pH = 7.4): 5.2980666
• Log P: 5.2980666
• Molar Refractivity: 101.5709 cm^3
• Polarizability: 38.82365 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds