ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate

C29H27F2N5O5 — CID 18537954

About ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate

ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate (PubChem CID 18537954) has the molecular formula C29H27F2N5O5 and a molecular weight of 563.56 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
• PubChem CID: 18537954
• Molecular Formula: C29H27F2N5O5
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.20
• IUPAC Name: ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
• SMILES: CCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4c(F)c(O)c(F)cc4[nH]3)n(C)c2c1
• InChI: InChI=1S/C29H27F2N5O5/c1-4-40-29(39)17-7-5-6-8-22(17)41-12-11-32-28(38)16-9-10-19-21(13-16)36(3)27(34-19)15(2)26-33-20-14-18(30)25(37)23(31)24(20)35-26/h5-10,13-15,37H,4,11-12H2,1-3H3,(H,32,38)(H,33,35)
• InChIKey: XFVFVBPXZFFFBO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 131.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?

The IUPAC name of ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate (CID 18537954) is ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate.

What is the SMILES notation for ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?

The canonical SMILES for ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate is CCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4c(F)c(O)c(F)cc4[nH]3)n(C)c2c1.

What is the InChIKey of ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?

The InChIKey is XFVFVBPXZFFFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O5/c1-4-40-29(39)17-7-5-6-8-22(17)41-12-11-32-28(38)16-9-10-19-21(13-16)36(3)27(34-19)15(2)26-33-20-14-18(30)25(37)23(31)24(20)35-26/h5-10,13-15,37H,4,11-12H2,1-3H3,(H,32,38)(H,33,35).

What are the key properties of ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?

ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate has a molecular weight of 563.56 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[1-(4,6-difluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate is sourced from PubChem (CID 18537954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).