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

C29H28Cl2N6O4 — CID 166114109

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

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 166114109) has the molecular formula C29H28Cl2N6O4 and a molecular weight of 595.49 g/mol. Its IUPAC name is 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166114109
• Molecular Formula: C29H28Cl2N6O4
• Molecular Weight: 595.49 g/mol
• Exact Mass: 594.15
• IUPAC Name: 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CC(Cc3cnc(COc4ccc(Cl)cc4Cl)o3)C2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C29H28Cl2N6O4/c1-2-36-17-32-10-21(36)14-37-25-8-19(29(38)39)3-5-24(25)34-27(37)15-35-12-18(13-35)7-22-11-33-28(41-22)16-40-26-6-4-20(30)9-23(26)31/h3-6,8-11,17-18H,2,7,12-16H2,1H3,(H,38,39)
• InChIKey: HBZIIVWDHGWBGD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 111.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.49
LogP ≤ 5	5.55
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]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 166114109) is 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-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]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CC(Cc3cnc(COc4ccc(Cl)cc4Cl)o3)C2)nc2ccc(C(=O)O)cc21.

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

The InChIKey is HBZIIVWDHGWBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N6O4/c1-2-36-17-32-10-21(36)14-37-25-8-19(29(38)39)3-5-24(25)34-27(37)15-35-12-18(13-35)7-22-11-33-28(41-22)16-40-26-6-4-20(30)9-23(26)31/h3-6,8-11,17-18H,2,7,12-16H2,1H3,(H,38,39).

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

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 595.49 g/mol, XLogP of 5.55, 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]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166114109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).