sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate

C27H31N2NaO4 — CID 53326394

IUPACsodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate
SMILESCc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C27H32N2O4.Na/c1-21-19-23(27(32)22-10-13-24(14-11-22)29-17-16-28-20-29)12-15-25(21)33-18-8-6-4-2-3-5-7-9-26(30)31;/h10-17,19-20H,2-9,18H2,1H3,(H,30,31);/q;+1/p-1
InChIKeyUDWSUNFLXSXLJI-UHFFFAOYSA-M
MW470.55 g/mol
LogP1.67
Rot. Bonds14

About sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate

sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate (PubChem CID 53326394) has the molecular formula C27H31N2NaO4 and a molecular weight of 470.55 g/mol. Its IUPAC name is sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate.

Molecular Properties

Compound Namesodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate
PubChem CID53326394
Molecular FormulaC27H31N2NaO4
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Namesodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate
SMILESCc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C27H32N2O4.Na/c1-21-19-23(27(32)22-10-13-24(14-11-22)29-17-16-28-20-29)12-15-25(21)33-18-8-6-4-2-3-5-7-9-26(30)31;/h10-17,19-20H,2-9,18H2,1H3,(H,30,31);/q;+1/p-1
InChIKeyUDWSUNFLXSXLJI-UHFFFAOYSA-M
XLogP1.67
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.67
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 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate?
The IUPAC name of sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate (CID 53326394) is sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate.
What is the SMILES notation for sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate?
The canonical SMILES for sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate is Cc1cc(C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate?
The InChIKey is UDWSUNFLXSXLJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32N2O4.Na/c1-21-19-23(27(32)22-10-13-24(14-11-22)29-17-16-28-20-29)12-15-25(21)33-18-8-6-4-2-3-5-7-9-26(30)31;/h10-17,19-20H,2-9,18H2,1H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate?
sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate has a molecular weight of 470.55 g/mol, XLogP of 1.67, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate is sourced from PubChem (CID 53326394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).