ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate

C27H26N4O4 — CID 23145136

IUPACethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cc1
InChIInChI=1S/C27H26N4O4/c1-3-34-27(33)18-9-11-19(12-10-18)35-25-16-23-22(29-26(30-23)21-7-4-5-13-28-21)15-20(25)24-8-6-14-31(24)17(2)32/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,29,30)
InChIKeyYHPPDLAYXNIARC-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.28
Rot. Bonds6

About ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate

ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate (PubChem CID 23145136) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate
PubChem CID23145136
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nameethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cc1
InChIInChI=1S/C27H26N4O4/c1-3-34-27(33)18-9-11-19(12-10-18)35-25-16-23-22(29-26(30-23)21-7-4-5-13-28-21)15-20(25)24-8-6-14-31(24)17(2)32/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,29,30)
InChIKeyYHPPDLAYXNIARC-UHFFFAOYSA-N
XLogP5.28
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate (CID 23145136) is ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cc1.
What is the InChIKey of ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate?
The InChIKey is YHPPDLAYXNIARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-34-27(33)18-9-11-19(12-10-18)35-25-16-23-22(29-26(30-23)21-7-4-5-13-28-21)15-20(25)24-8-6-14-31(24)17(2)32/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,29,30).
What are the key properties of ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate?
ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate has a molecular weight of 470.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]benzoate is sourced from PubChem (CID 23145136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).