2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline

C23H25N5O — CID 10068808

IUPAC2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline
SMILESCC(C)(CCCCOc1cc(-c2ccccc2)c2ccccc2n1)c1nn[nH]n1
InChIInChI=1S/C23H25N5O/c1-23(2,22-25-27-28-26-22)14-8-9-15-29-21-16-19(17-10-4-3-5-11-17)18-12-6-7-13-20(18)24-21/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,25,26,27,28)
InChIKeyLDKPOOHKMCUVSR-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.94
Rot. Bonds8

About 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline

2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline (PubChem CID 10068808) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline.

Molecular Properties

Compound Name2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline
PubChem CID10068808
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline
SMILESCC(C)(CCCCOc1cc(-c2ccccc2)c2ccccc2n1)c1nn[nH]n1
InChIInChI=1S/C23H25N5O/c1-23(2,22-25-27-28-26-22)14-8-9-15-29-21-16-19(17-10-4-3-5-11-17)18-12-6-7-13-20(18)24-21/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,25,26,27,28)
InChIKeyLDKPOOHKMCUVSR-UHFFFAOYSA-N
XLogP4.94
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.94
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 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline?
The IUPAC name of 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline (CID 10068808) is 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline.
What is the SMILES notation for 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline?
The canonical SMILES for 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline is CC(C)(CCCCOc1cc(-c2ccccc2)c2ccccc2n1)c1nn[nH]n1.
What is the InChIKey of 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline?
The InChIKey is LDKPOOHKMCUVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-23(2,22-25-27-28-26-22)14-8-9-15-29-21-16-19(17-10-4-3-5-11-17)18-12-6-7-13-20(18)24-21/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,25,26,27,28).
What are the key properties of 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline?
2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline has a molecular weight of 387.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-4-phenylquinoline is sourced from PubChem (CID 10068808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).