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

• ChemBase ID: 201898
• Molecular Formular: C20H11ClO5
• Molecular Mass: 366.75134
• Monoisotopic Mass: 366.02950113
• SMILES: C\1(=C\c2ccc(Cl)cc2)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: Clc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C20H11ClO5/c21-13-5-3-12(4-6-13)10-18-19(22)15-8-7-14(11-17(15)26-18)25-20(23)16-2-1-9-24-16/h1-11H/b18-10-
• InChIKey: SMBRMZZOVKMFPF-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257808
• PubChem CID: 1762478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.528001
• LogD (pH = 7.4): 4.528001
• Log P: 4.528001
• Molar Refractivity: 96.0449 cm^3
• Polarizability: 36.199238 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds