(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C26H19F3O4S — CID 129224118

About (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129224118) has the molecular formula C26H19F3O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• PubChem CID: 129224118
• Molecular Formula: C26H19F3O4S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.10
• IUPAC Name: (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• SMILES: COc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(C(F)(F)c3ccc(F)cc3C)sc2c1
• InChI: InChI=1S/C26H19F3O4S/c1-15-13-17(27)6-11-21(15)26(28,29)25-24(20-10-9-19(32-2)14-22(20)34-25)33-18-7-3-16(4-8-18)5-12-23(30)31/h3-14H,1-2H3,(H,30,31)/b12-5+
• InChIKey: MGEDXESQHDQZCG-LFYBBSHMSA-N
• XLogP: 7.39
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129224118) is (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is COc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(C(F)(F)c3ccc(F)cc3C)sc2c1.

What is the InChIKey of (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The InChIKey is MGEDXESQHDQZCG-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H19F3O4S/c1-15-13-17(27)6-11-21(15)26(28,29)25-24(20-10-9-19(32-2)14-22(20)34-25)33-18-7-3-16(4-8-18)5-12-23(30)31/h3-14H,1-2H3,(H,30,31)/b12-5+.

What are the key properties of (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 484.50 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129224118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).