5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole

C28H31FN4O2 — CID 142641937

IUPAC5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCCc1nn[nH]n1
InChIInChI=1S/C28H31FN4O2/c1-2-22-18-25(23-13-15-24(29)16-14-23)27(35-20-21-10-6-5-7-11-21)19-26(22)34-17-9-4-3-8-12-28-30-32-33-31-28/h5-7,10-11,13-16,18-19H,2-4,8-9,12,17,20H2,1H3,(H,30,31,32,33)
InChIKeyNAIMPIDZDVXOSY-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.33
Rot. Bonds13

About 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole

5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole (PubChem CID 142641937) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole
PubChem CID142641937
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCCc1nn[nH]n1
InChIInChI=1S/C28H31FN4O2/c1-2-22-18-25(23-13-15-24(29)16-14-23)27(35-20-21-10-6-5-7-11-21)19-26(22)34-17-9-4-3-8-12-28-30-32-33-31-28/h5-7,10-11,13-16,18-19H,2-4,8-9,12,17,20H2,1H3,(H,30,31,32,33)
InChIKeyNAIMPIDZDVXOSY-UHFFFAOYSA-N
XLogP6.33
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.33
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 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole?
The IUPAC name of 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole (CID 142641937) is 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole.
What is the SMILES notation for 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole?
The canonical SMILES for 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole is CCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCCc1nn[nH]n1.
What is the InChIKey of 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole?
The InChIKey is NAIMPIDZDVXOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-2-22-18-25(23-13-15-24(29)16-14-23)27(35-20-21-10-6-5-7-11-21)19-26(22)34-17-9-4-3-8-12-28-30-32-33-31-28/h5-7,10-11,13-16,18-19H,2-4,8-9,12,17,20H2,1H3,(H,30,31,32,33).
What are the key properties of 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole?
5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole has a molecular weight of 474.58 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole is sourced from PubChem (CID 142641937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).