3-(5-chloro-1-benzofuran-2-yl)-3-(4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 45110
• Molecular Formular: C18H13ClO4
• Molecular Mass: 328.74642
• Monoisotopic Mass: 328.05023658
• SMILES: c1(/C(=C/C(=O)O)/c2ccc(cc2)OC)oc2c(c1)cc(cc2)Cl
• Canonical SMILES: COc1ccc(cc1)/C(=C\C(=O)O)/c1cc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C18H13ClO4/c1-22-14-5-2-11(3-6-14)15(10-18(20)21)17-9-12-8-13(19)4-7-16(12)23-17/h2-10H,1H3,(H,20,21)/b15-10+
• InChIKey: ZWSLTVKCHIZWRU-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1-benzofuran-2-yl)-3-(4-methoxyphenyl)prop-2-enoic acid; (2E)-3-(5-chloro-1-benzofuran-2-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-chloro-1-benzofuran-2-yl)-3-(4-methoxyphenyl)prop-2-enoic acid; (2E)-3-(5-chloro-1-benzofuran-2-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(5-chloro-1-benzofuran-2-yl)-3-(4-methoxyphenyl)acrylic acid; 3-(5-Chloro-1-benzofuran-2-yl)-3-(4-methoxyphenyl) acrylic acid

Database IDs

• MDL Number: MFCD12922715
• PubChem SID: 162049873
• PubChem CID: 45588399

CALCULATED PROPERTIES

• Acid pKa: 3.9822593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.568261
• LogD (pH = 7.4): 0.92562556
• Log P: 4.094783
• Molar Refractivity: 96.5992 cm^3
• Polarizability: 34.53646 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%