sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate

C17H15N2NaO3 — CID 23699508

IUPACsodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate
SMILESCc1nc2ccccc2n1CCOc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H16N2O3.Na/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-22-14-8-6-13(7-9-14)17(20)21;/h2-9H,10-11H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyPFXWXLKPXBTBES-UHFFFAOYSA-M
MW318.31 g/mol
LogP-1.21
Rot. Bonds5

About sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate

sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate (PubChem CID 23699508) has the molecular formula C17H15N2NaO3 and a molecular weight of 318.31 g/mol. Its IUPAC name is sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Namesodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate
PubChem CID23699508
Molecular FormulaC17H15N2NaO3
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Namesodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate
SMILESCc1nc2ccccc2n1CCOc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H16N2O3.Na/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-22-14-8-6-13(7-9-14)17(20)21;/h2-9H,10-11H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyPFXWXLKPXBTBES-UHFFFAOYSA-M
XLogP-1.21
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate?
The IUPAC name of sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate (CID 23699508) is sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate?
The canonical SMILES for sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate is Cc1nc2ccccc2n1CCOc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate?
The InChIKey is PFXWXLKPXBTBES-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O3.Na/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-22-14-8-6-13(7-9-14)17(20)21;/h2-9H,10-11H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate?
sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate has a molecular weight of 318.31 g/mol, XLogP of -1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 23699508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).