2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline

C27H25N5O — CID 14750546

IUPAC2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
SMILESc1ccc(C(CCCc2nn[nH]n2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H25N5O/c1-2-7-20(8-3-1)25(10-6-12-27-29-31-32-30-27)21-14-17-24(18-15-21)33-19-23-16-13-22-9-4-5-11-26(22)28-23/h1-5,7-9,11,13-18,25H,6,10,12,19H2,(H,29,30,31,32)
InChIKeyJOCUKJUAYJQMMC-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.48
Rot. Bonds9

About 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline

2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline (PubChem CID 14750546) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
PubChem CID14750546
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
SMILESc1ccc(C(CCCc2nn[nH]n2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H25N5O/c1-2-7-20(8-3-1)25(10-6-12-27-29-31-32-30-27)21-14-17-24(18-15-21)33-19-23-16-13-22-9-4-5-11-26(22)28-23/h1-5,7-9,11,13-18,25H,6,10,12,19H2,(H,29,30,31,32)
InChIKeyJOCUKJUAYJQMMC-UHFFFAOYSA-N
XLogP5.48
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline with MolForge

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Related Compounds

2-[[3-[1-phenyl-5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
CID 14750528
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
2-[[4-[2-[2-(2H-tetrazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline
CID 54189770
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline
CID 14995138
2-[[4-[4-(2H-tetrazol-5-yl)pentyl]phenoxy]methyl]quinoline
CID 14750540
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14750527
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909
2-[[4-[1-[4-(2H-tetrazol-5-yl)phenyl]propan-2-yl]phenoxy]methyl]quinoline
CID 14995132

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline (CID 14750546) is 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline is c1ccc(C(CCCc2nn[nH]n2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1.
What is the InChIKey of 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The InChIKey is JOCUKJUAYJQMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-2-7-20(8-3-1)25(10-6-12-27-29-31-32-30-27)21-14-17-24(18-15-21)33-19-23-16-13-22-9-4-5-11-26(22)28-23/h1-5,7-9,11,13-18,25H,6,10,12,19H2,(H,29,30,31,32).
What are the key properties of 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline has a molecular weight of 435.53 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 14750546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).