methyl 4-{[(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 198787
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C22H20O5/c1-14(2)10-11-26-17-8-9-18-19(13-17)27-20(21(18)23)12-15-4-6-16(7-5-15)22(24)25-3/h4-10,12-13H,11H2,1-3H3/b20-12-
• InChIKey: MQHPUTJGJBPVBB-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164254697
• PubChem CID: 1753515

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.409326
• LogD (pH = 7.4): 4.409326
• Log P: 4.409326
• Molar Refractivity: 104.653 cm^3
• Polarizability: 39.329502 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