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

C29H28FN5O5 — CID 18537780

IUPACethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4cc(O)c(F)cc4[nH]3)n(C)c2c1
InChIInChI=1S/C29H28FN5O5/c1-4-39-29(38)18-7-5-6-8-25(18)40-12-11-31-28(37)17-9-10-20-23(13-17)35(3)27(34-20)16(2)26-32-21-14-19(30)24(36)15-22(21)33-26/h5-10,13-16,36H,4,11-12H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyDMAHWETWCUYJKG-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.43
Rot. Bonds9

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

ethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate (PubChem CID 18537780) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
PubChem CID18537780
Molecular FormulaC29H28FN5O5
Molecular Weight545.57 g/mol
Exact Mass545.21
IUPAC Nameethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4cc(O)c(F)cc4[nH]3)n(C)c2c1
InChIInChI=1S/C29H28FN5O5/c1-4-39-29(38)18-7-5-6-8-25(18)40-12-11-31-28(37)17-9-10-20-23(13-17)35(3)27(34-20)16(2)26-32-21-14-19(30)24(36)15-22(21)33-26/h5-10,13-16,36H,4,11-12H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyDMAHWETWCUYJKG-UHFFFAOYSA-N
XLogP4.43
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?
The IUPAC name of ethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate (CID 18537780) is ethyl 2-[2-[[2-[1-(6-fluoro-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-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?
The canonical SMILES for ethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate is CCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4cc(O)c(F)cc4[nH]3)n(C)c2c1.
What is the InChIKey of ethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?
The InChIKey is DMAHWETWCUYJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5/c1-4-39-29(38)18-7-5-6-8-25(18)40-12-11-31-28(37)17-9-10-20-23(13-17)35(3)27(34-20)16(2)26-32-21-14-19(30)24(36)15-22(21)33-26/h5-10,13-16,36H,4,11-12H2,1-3H3,(H,31,37)(H,32,33).
What are the key properties of ethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?
ethyl 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate has a molecular weight of 545.57 g/mol, XLogP of 4.43, 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-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate is sourced from PubChem (CID 18537780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).