5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole

C34H35FN4O2 — CID 19375749

IUPAC5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCC(c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C34H35FN4O2/c1-2-26-22-31(28-17-19-29(35)20-18-28)33(41-24-25-12-6-3-7-13-25)23-32(26)40-21-11-5-10-16-30(34-36-38-39-37-34)27-14-8-4-9-15-27/h3-4,6-9,12-15,17-20,22-23,30H,2,5,10-11,16,21,24H2,1H3,(H,36,37,38,39)
InChIKeyGQULJFGSHKMSFA-UHFFFAOYSA-N
MW550.68 g/mol
LogP7.92
Rot. Bonds14

About 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole

5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole (PubChem CID 19375749) has the molecular formula C34H35FN4O2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole
PubChem CID19375749
Molecular FormulaC34H35FN4O2
Molecular Weight550.68 g/mol
Exact Mass550.27
IUPAC Name5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCC(c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C34H35FN4O2/c1-2-26-22-31(28-17-19-29(35)20-18-28)33(41-24-25-12-6-3-7-13-25)23-32(26)40-21-11-5-10-16-30(34-36-38-39-37-34)27-14-8-4-9-15-27/h3-4,6-9,12-15,17-20,22-23,30H,2,5,10-11,16,21,24H2,1H3,(H,36,37,38,39)
InChIKeyGQULJFGSHKMSFA-UHFFFAOYSA-N
XLogP7.92
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 57.92
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]-1-phenylhexyl]-2H-tetrazole?
The IUPAC name of 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole (CID 19375749) is 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole.
What is the SMILES notation for 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole?
The canonical SMILES for 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole is CCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCCCC(c1ccccc1)c1nn[nH]n1.
What is the InChIKey of 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole?
The InChIKey is GQULJFGSHKMSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O2/c1-2-26-22-31(28-17-19-29(35)20-18-28)33(41-24-25-12-6-3-7-13-25)23-32(26)40-21-11-5-10-16-30(34-36-38-39-37-34)27-14-8-4-9-15-27/h3-4,6-9,12-15,17-20,22-23,30H,2,5,10-11,16,21,24H2,1H3,(H,36,37,38,39).
What are the key properties of 5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole?
5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole has a molecular weight of 550.68 g/mol, XLogP of 7.92, 14 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]-1-phenylhexyl]-2H-tetrazole is sourced from PubChem (CID 19375749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).