2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline

C25H21N5O3 — CID 10114089

IUPAC2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(OCc2ccc(OCc3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H21N5O3/c1-2-7-24-19(4-1)10-11-20(26-24)16-32-23-6-3-5-22(14-23)31-15-18-8-12-21(13-9-18)33-17-25-27-29-30-28-25/h1-14H,15-17H2,(H,27,28,29,30)
InChIKeyLRHAGGWPAYKDOL-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.48
Rot. Bonds9

About 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline

2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 10114089) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID10114089
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(OCc2ccc(OCc3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H21N5O3/c1-2-7-24-19(4-1)10-11-20(26-24)16-32-23-6-3-5-22(14-23)31-15-18-8-12-21(13-9-18)33-17-25-27-29-30-28-25/h1-14H,15-17H2,(H,27,28,29,30)
InChIKeyLRHAGGWPAYKDOL-UHFFFAOYSA-N
XLogP4.48
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (CID 10114089) is 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is c1cc(OCc2ccc(OCc3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is LRHAGGWPAYKDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-2-7-24-19(4-1)10-11-20(26-24)16-32-23-6-3-5-22(14-23)31-15-18-8-12-21(13-9-18)33-17-25-27-29-30-28-25/h1-14H,15-17H2,(H,27,28,29,30).
What are the key properties of 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 439.48 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 10114089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).