5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole

C33H33FN4O3 — CID 10840451

IUPAC5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCOc1ccccc1CCc1nn[nH]n1
InChIInChI=1S/C33H33FN4O3/c1-2-25-21-29(26-13-16-28(34)17-14-26)32(41-23-24-9-4-3-5-10-24)22-31(25)40-20-8-19-39-30-12-7-6-11-27(30)15-18-33-35-37-38-36-33/h3-7,9-14,16-17,21-22H,2,8,15,18-20,23H2,1H3,(H,35,36,37,38)
InChIKeyYAVATHDKWOVDNJ-UHFFFAOYSA-N
MW552.65 g/mol
LogP6.78
Rot. Bonds14

About 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole

5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole (PubChem CID 10840451) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole
PubChem CID10840451
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Name5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCOc1ccccc1CCc1nn[nH]n1
InChIInChI=1S/C33H33FN4O3/c1-2-25-21-29(26-13-16-28(34)17-14-26)32(41-23-24-9-4-3-5-10-24)22-31(25)40-20-8-19-39-30-12-7-6-11-27(30)15-18-33-35-37-38-36-33/h3-7,9-14,16-17,21-22H,2,8,15,18-20,23H2,1H3,(H,35,36,37,38)
InChIKeyYAVATHDKWOVDNJ-UHFFFAOYSA-N
XLogP6.78
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.78
H-Bond Donors ≤ 51
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 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole?
The IUPAC name of 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole (CID 10840451) is 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole is CCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCOc1ccccc1CCc1nn[nH]n1.
What is the InChIKey of 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole?
The InChIKey is YAVATHDKWOVDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-2-25-21-29(26-13-16-28(34)17-14-26)32(41-23-24-9-4-3-5-10-24)22-31(25)40-20-8-19-39-30-12-7-6-11-27(30)15-18-33-35-37-38-36-33/h3-7,9-14,16-17,21-22H,2,8,15,18-20,23H2,1H3,(H,35,36,37,38).
What are the key properties of 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole?
5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole has a molecular weight of 552.65 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole is sourced from PubChem (CID 10840451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).