3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid

C23H18F2N2O4 — CID 59049847

About 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid

3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid (PubChem CID 59049847) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
• PubChem CID: 59049847
• Molecular Formula: C23H18F2N2O4
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.12
• IUPAC Name: 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
• SMILES: Cc1ccc2nc(COc3ccc(C(=O)O)cc3OCc3ccc(F)cc3F)[nH]c2c1
• InChI: InChI=1S/C23H18F2N2O4/c1-13-2-6-18-19(8-13)27-22(26-18)12-31-20-7-4-14(23(28)29)9-21(20)30-11-15-3-5-16(24)10-17(15)25/h2-10H,11-12H2,1H3,(H,26,27)(H,28,29)
• InChIKey: YEXJKFBGQCDALL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.40
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid?

The IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid (CID 59049847) is 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid.

What is the SMILES notation for 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid?

The canonical SMILES for 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid is Cc1ccc2nc(COc3ccc(C(=O)O)cc3OCc3ccc(F)cc3F)[nH]c2c1.

What is the InChIKey of 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid?

The InChIKey is YEXJKFBGQCDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c1-13-2-6-18-19(8-13)27-22(26-18)12-31-20-7-4-14(23(28)29)9-21(20)30-11-15-3-5-16(24)10-17(15)25/h2-10H,11-12H2,1H3,(H,26,27)(H,28,29).

What are the key properties of 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid?

3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid has a molecular weight of 424.40 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 59049847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).