5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole

C23H22N4O — CID 162650974

IUPAC5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole
SMILESc1ccc(CCCCOc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C23H22N4O/c1-2-8-18(9-3-1)10-6-7-17-28-20-15-13-19(14-16-20)21-11-4-5-12-22(21)23-24-26-27-25-23/h1-5,8-9,11-16H,6-7,10,17H2,(H,24,25,26,27)
InChIKeyVGBIOOQBYHOHQA-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.94
Rot. Bonds8

About 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole

5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole (PubChem CID 162650974) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole
PubChem CID162650974
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole
SMILESc1ccc(CCCCOc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C23H22N4O/c1-2-8-18(9-3-1)10-6-7-17-28-20-15-13-19(14-16-20)21-11-4-5-12-22(21)23-24-26-27-25-23/h1-5,8-9,11-16H,6-7,10,17H2,(H,24,25,26,27)
InChIKeyVGBIOOQBYHOHQA-UHFFFAOYSA-N
XLogP4.94
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole (CID 162650974) is 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole is c1ccc(CCCCOc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole?
The InChIKey is VGBIOOQBYHOHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-2-8-18(9-3-1)10-6-7-17-28-20-15-13-19(14-16-20)21-11-4-5-12-22(21)23-24-26-27-25-23/h1-5,8-9,11-16H,6-7,10,17H2,(H,24,25,26,27).
What are the key properties of 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole?
5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole has a molecular weight of 370.46 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 162650974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).