2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline

C28H27N5O — CID 14750527

IUPAC2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
SMILESc1ccc(CC(CCc2nn[nH]n2)Cc2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIInChI=1S/C28H27N5O/c1-2-7-21(8-3-1)17-23(13-16-28-30-32-33-31-28)18-22-9-6-11-26(19-22)34-20-25-15-14-24-10-4-5-12-27(24)29-25/h1-12,14-15,19,23H,13,16-18,20H2,(H,30,31,32,33)
InChIKeyHHJVZAAMMCLLPG-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.36
Rot. Bonds10

About 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline

2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline (PubChem CID 14750527) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
PubChem CID14750527
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
SMILESc1ccc(CC(CCc2nn[nH]n2)Cc2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIInChI=1S/C28H27N5O/c1-2-7-21(8-3-1)17-23(13-16-28-30-32-33-31-28)18-22-9-6-11-26(19-22)34-20-25-15-14-24-10-4-5-12-27(24)29-25/h1-12,14-15,19,23H,13,16-18,20H2,(H,30,31,32,33)
InChIKeyHHJVZAAMMCLLPG-UHFFFAOYSA-N
XLogP5.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[1-phenyl-5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
CID 14750528
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
2-[[3-[[2-(2H-tetrazol-5-ylmethoxy)phenyl]methyl]phenoxy]methyl]quinoline
CID 14995154
2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14750546
2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline
CID 14750519
2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
2-[[3-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenoxy]methyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenoxy]phenoxy]methyl]quinoline;2-[[3-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]sulfanylmethyl]phenoxy]methyl]quinoline;2-[[3-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]phenoxy]methyl]quinoline
CID 173395556
2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline
CID 14995138
2-[[4-[[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]methyl]phenoxy]methyl]quinoline
CID 19856224

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline (CID 14750527) is 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline is c1ccc(CC(CCc2nn[nH]n2)Cc2cccc(OCc3ccc4ccccc4n3)c2)cc1.
What is the InChIKey of 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The InChIKey is HHJVZAAMMCLLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-2-7-21(8-3-1)17-23(13-16-28-30-32-33-31-28)18-22-9-6-11-26(19-22)34-20-25-15-14-24-10-4-5-12-27(24)29-25/h1-12,14-15,19,23H,13,16-18,20H2,(H,30,31,32,33).
What are the key properties of 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline has a molecular weight of 449.56 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 14750527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).