sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate

C23H28FN4NaO2 — CID 23693565

IUPACsodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate
SMILESCCc1cc(-c2cccc(F)c2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+]
InChIInChI=1S/C23H29FN4O2.Na/c1-4-16-14-19(17-9-8-10-18(24)13-17)20(29)15-21(16)30-12-7-5-6-11-23(2,3)22-25-27-28-26-22;/h8-10,13-15,29H,4-7,11-12H2,1-3H3,(H,25,26,27,28);/q;+1/p-1
InChIKeyKZDVNZZCFSABBQ-UHFFFAOYSA-M
MW434.49 g/mol
LogP1.56
Rot. Bonds10

About sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate

sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate (PubChem CID 23693565) has the molecular formula C23H28FN4NaO2 and a molecular weight of 434.49 g/mol. Its IUPAC name is sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate.

Molecular Properties

Compound Namesodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate
PubChem CID23693565
Molecular FormulaC23H28FN4NaO2
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Namesodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate
SMILESCCc1cc(-c2cccc(F)c2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+]
InChIInChI=1S/C23H29FN4O2.Na/c1-4-16-14-19(17-9-8-10-18(24)13-17)20(29)15-21(16)30-12-7-5-6-11-23(2,3)22-25-27-28-26-22;/h8-10,13-15,29H,4-7,11-12H2,1-3H3,(H,25,26,27,28);/q;+1/p-1
InChIKeyKZDVNZZCFSABBQ-UHFFFAOYSA-M
XLogP1.56
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate?
The IUPAC name of sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate (CID 23693565) is sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate.
What is the SMILES notation for sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate?
The canonical SMILES for sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate is CCc1cc(-c2cccc(F)c2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+].
What is the InChIKey of sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate?
The InChIKey is KZDVNZZCFSABBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29FN4O2.Na/c1-4-16-14-19(17-9-8-10-18(24)13-17)20(29)15-21(16)30-12-7-5-6-11-23(2,3)22-25-27-28-26-22;/h8-10,13-15,29H,4-7,11-12H2,1-3H3,(H,25,26,27,28);/q;+1/p-1.
What are the key properties of sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate?
sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate has a molecular weight of 434.49 g/mol, XLogP of 1.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate is sourced from PubChem (CID 23693565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).