2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C30H30Cl2N6O5 — CID 164601980

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

2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601980) has the molecular formula C30H30Cl2N6O5 and a molecular weight of 625.51 g/mol. Its IUPAC name is 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601980
• Molecular Formula: C30H30Cl2N6O5
• Molecular Weight: 625.51 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3cnc(COc4ccc(Cl)cc4Cl)o3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C30H30Cl2N6O5/c1-2-37-18-33-13-21(37)15-38-25-11-19(30(39)40)3-5-24(25)35-27(38)16-36-9-7-22(8-10-36)42-29-14-34-28(43-29)17-41-26-6-4-20(31)12-23(26)32/h3-6,11-14,18,22H,2,7-10,15-17H2,1H3,(H,39,40)
• InChIKey: VRYUBYHXCSKNGX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 120.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.51
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 164601980) is 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cnc(COc4ccc(Cl)cc4Cl)o3)CC2)nc2ccc(C(=O)O)cc21.

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

The InChIKey is VRYUBYHXCSKNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N6O5/c1-2-37-18-33-13-21(37)15-38-25-11-19(30(39)40)3-5-24(25)35-27(38)16-36-9-7-22(8-10-36)42-29-14-34-28(43-29)17-41-26-6-4-20(31)12-23(26)32/h3-6,11-14,18,22H,2,7-10,15-17H2,1H3,(H,39,40).

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

2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 625.51 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).