3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid

C25H22Cl2N2O4 — CID 142026207

About 3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid

3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid (PubChem CID 142026207) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid
• PubChem CID: 142026207
• Molecular Formula: C25H22Cl2N2O4
• Molecular Weight: 485.37 g/mol
• Exact Mass: 484.10
• IUPAC Name: 3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid
• SMILES: CCOc1ccc2nc(CCc3ccc(C(=O)O)cc3OCc3ccc(Cl)cc3Cl)[nH]c2c1
• InChI: InChI=1S/C25H22Cl2N2O4/c1-2-32-19-8-9-21-22(13-19)29-24(28-21)10-6-15-3-4-16(25(30)31)11-23(15)33-14-17-5-7-18(26)12-20(17)27/h3-5,7-9,11-13H,2,6,10,14H2,1H3,(H,28,29)(H,30,31)
• InChIKey: QLJFMNOCVOFYNZ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid (CID 142026207) is 3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid.

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

The canonical SMILES for 3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid is CCOc1ccc2nc(CCc3ccc(C(=O)O)cc3OCc3ccc(Cl)cc3Cl)[nH]c2c1.

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

The InChIKey is QLJFMNOCVOFYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c1-2-32-19-8-9-21-22(13-19)29-24(28-21)10-6-15-3-4-16(25(30)31)11-23(15)33-14-17-5-7-18(26)12-20(17)27/h3-5,7-9,11-13H,2,6,10,14H2,1H3,(H,28,29)(H,30,31).

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

3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid has a molecular weight of 485.37 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 142026207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).