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

C23H27Cl2N4NaO2 — CID 23669744

IUPACsodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate
SMILESCCc1cc(-c2cc(Cl)cc(Cl)c2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+]
InChIInChI=1S/C23H28Cl2N4O2.Na/c1-4-15-12-19(16-10-17(24)13-18(25)11-16)20(30)14-21(15)31-9-7-5-6-8-23(2,3)22-26-28-29-27-22;/h10-14,30H,4-9H2,1-3H3,(H,26,27,28,29);/q;+1/p-1
InChIKeyVQYSREPCKSCOBP-UHFFFAOYSA-M
MW485.39 g/mol
LogP2.73
Rot. Bonds10

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

sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate (PubChem CID 23669744) has the molecular formula C23H27Cl2N4NaO2 and a molecular weight of 485.39 g/mol. Its IUPAC name is sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate.

Molecular Properties

Compound Namesodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate
PubChem CID23669744
Molecular FormulaC23H27Cl2N4NaO2
Molecular Weight485.39 g/mol
Exact Mass484.14
IUPAC Namesodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate
SMILESCCc1cc(-c2cc(Cl)cc(Cl)c2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+]
InChIInChI=1S/C23H28Cl2N4O2.Na/c1-4-15-12-19(16-10-17(24)13-18(25)11-16)20(30)14-21(15)31-9-7-5-6-8-23(2,3)22-26-28-29-27-22;/h10-14,30H,4-9H2,1-3H3,(H,26,27,28,29);/q;+1/p-1
InChIKeyVQYSREPCKSCOBP-UHFFFAOYSA-M
XLogP2.73
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 52.73
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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Related Compounds

2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 10206349
disodium;2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol;hydride
CID 173315832
CID 70149515
CID 70149515
2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 18963059
sodium;4-ethyl-2-[(4-fluorophenyl)methoxy]-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol;hydride
CID 173315511
5-(2-methylhexan-2-yl)-2H-tetrazole
CID 166949125
5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole
CID 18752805
4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine
CID 18987197
5-(3,5-dichlorophenyl)-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one
CID 44513470
4-ethyl-2-(4-fluorophenyl)-5-[3-[2-[2-(2H-tetrazol-5-yl)ethyl]phenoxy]propoxy]phenol
CID 10695364
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid
CID 10793318
7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
CID 10671469

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate?
The IUPAC name of sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate (CID 23669744) is sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate.
What is the SMILES notation for sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate?
The canonical SMILES for sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate is CCc1cc(-c2cc(Cl)cc(Cl)c2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+].
What is the InChIKey of sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate?
The InChIKey is VQYSREPCKSCOBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28Cl2N4O2.Na/c1-4-15-12-19(16-10-17(24)13-18(25)11-16)20(30)14-21(15)31-9-7-5-6-8-23(2,3)22-26-28-29-27-22;/h10-14,30H,4-9H2,1-3H3,(H,26,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate?
sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate has a molecular weight of 485.39 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate is sourced from PubChem (CID 23669744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).