sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate

C23H23N2NaO4 — CID 53319847

IUPACsodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate
SMILESCc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C23H24N2O4.Na/c1-17-15-19(8-11-21(17)29-14-4-2-3-5-22(26)27)23(28)18-6-9-20(10-7-18)25-13-12-24-16-25;/h6-13,15-16H,2-5,14H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyKCSDRTPXEDHTQH-UHFFFAOYSA-M
MW414.44 g/mol
LogP0.10
Rot. Bonds10

About sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate

sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate (PubChem CID 53319847) has the molecular formula C23H23N2NaO4 and a molecular weight of 414.44 g/mol. Its IUPAC name is sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate.

Molecular Properties

Compound Namesodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate
PubChem CID53319847
Molecular FormulaC23H23N2NaO4
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Namesodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate
SMILESCc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C23H24N2O4.Na/c1-17-15-19(8-11-21(17)29-14-4-2-3-5-22(26)27)23(28)18-6-9-20(10-7-18)25-13-12-24-16-25;/h6-13,15-16H,2-5,14H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyKCSDRTPXEDHTQH-UHFFFAOYSA-M
XLogP0.10
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.10
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 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate?
The IUPAC name of sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate (CID 53319847) is sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate.
What is the SMILES notation for sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate?
The canonical SMILES for sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate is Cc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate?
The InChIKey is KCSDRTPXEDHTQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N2O4.Na/c1-17-15-19(8-11-21(17)29-14-4-2-3-5-22(26)27)23(28)18-6-9-20(10-7-18)25-13-12-24-16-25;/h6-13,15-16H,2-5,14H2,1H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate?
sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate has a molecular weight of 414.44 g/mol, XLogP of 0.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate is sourced from PubChem (CID 53319847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).