methyl 5-[(4-chlorophenyl)methyl]furan-2-carboxylate

• ChemBase ID: 81796
• Molecular Formular: C13H11ClO3
• Molecular Mass: 250.67764
• Monoisotopic Mass: 250.03967189
• SMILES: o1c(ccc1Cc1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClO3/c1-16-13(15)12-7-6-11(17-12)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
• InChIKey: ICDHIVFFEUCRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-chlorophenyl)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-chlorophenyl)methyl]furan-2-carboxylate
• Synonyms: methyl 5-(4-chlorobenzyl)-2-furoate

Database IDs

• MDL Number: MFCD00115045
• PubChem SID: 162068915
• PubChem CID: 2777769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4969018
• LogD (pH = 7.4): 3.4969018
• Log P: 3.4969018
• Molar Refractivity: 65.0477 cm^3
• Polarizability: 24.873161 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true