2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C31H28Cl2N6O4 — CID 167259303

About 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 167259303) has the molecular formula C31H28Cl2N6O4 and a molecular weight of 619.51 g/mol. Its IUPAC name is 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167259303
• Molecular Formula: C31H28Cl2N6O4
• Molecular Weight: 619.51 g/mol
• Exact Mass: 618.15
• IUPAC Name: 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CC(Oc3ccnc(COc4ccc(Cl)cc4Cl)c3)=C2C)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H28Cl2N6O4/c1-3-37-18-34-13-23(37)14-39-27-10-20(31(40)41)4-6-26(27)36-30(39)16-38-15-29(19(38)2)43-24-8-9-35-22(12-24)17-42-28-7-5-21(32)11-25(28)33/h4-13,18H,3,14-17H2,1-2H3,(H,40,41)
• InChIKey: RCHBKDNRRWZFHP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 167259303) is 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CC(Oc3ccnc(COc4ccc(Cl)cc4Cl)c3)=C2C)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is RCHBKDNRRWZFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N6O4/c1-3-37-18-34-13-23(37)14-39-27-10-20(31(40)41)4-6-26(27)36-30(39)16-38-15-29(19(38)2)43-24-8-9-35-22(12-24)17-42-28-7-5-21(32)11-25(28)33/h4-13,18H,3,14-17H2,1-2H3,(H,40,41).

What are the key properties of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 619.51 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167259303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).