methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C26H22N4O5 — CID 135723831

IUPACmethyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32)
InChIKeyPCMXVTVLQVGYLX-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.28
Rot. Bonds7

About methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 135723831) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID135723831
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Namemethyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32)
InChIKeyPCMXVTVLQVGYLX-UHFFFAOYSA-N
XLogP4.28
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 135723831) is methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is PCMXVTVLQVGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32).
What are the key properties of methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 470.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 135723831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).