sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate

C21H19N2NaO4 — CID 53319848

IUPACsodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate
SMILESCc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCC(=O)[O-].[Na+]
InChIInChI=1S/C21H20N2O4.Na/c1-15-13-17(6-9-19(15)27-12-2-3-20(24)25)21(26)16-4-7-18(8-5-16)23-11-10-22-14-23;/h4-11,13-14H,2-3,12H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyIAAWOTOOAGLINU-UHFFFAOYSA-M
MW386.38 g/mol
LogP-0.68
Rot. Bonds8

About sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate

sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate (PubChem CID 53319848) has the molecular formula C21H19N2NaO4 and a molecular weight of 386.38 g/mol. Its IUPAC name is sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate.

Molecular Properties

Compound Namesodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate
PubChem CID53319848
Molecular FormulaC21H19N2NaO4
Molecular Weight386.38 g/mol
Exact Mass386.12
IUPAC Namesodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate
SMILESCc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCC(=O)[O-].[Na+]
InChIInChI=1S/C21H20N2O4.Na/c1-15-13-17(6-9-19(15)27-12-2-3-20(24)25)21(26)16-4-7-18(8-5-16)23-11-10-22-14-23;/h4-11,13-14H,2-3,12H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyIAAWOTOOAGLINU-UHFFFAOYSA-M
XLogP-0.68
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate?
The IUPAC name of sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate (CID 53319848) is sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate.
What is the SMILES notation for sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate?
The canonical SMILES for sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate is Cc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate?
The InChIKey is IAAWOTOOAGLINU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N2O4.Na/c1-15-13-17(6-9-19(15)27-12-2-3-20(24)25)21(26)16-4-7-18(8-5-16)23-11-10-22-14-23;/h4-11,13-14H,2-3,12H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate?
sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate has a molecular weight of 386.38 g/mol, XLogP of -0.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate is sourced from PubChem (CID 53319848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).