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

C52H46N10O4 — CID 67936766

IUPAC2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline
SMILESc1cc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nn[nH]n2)c1.c1cc(CCc2ccccc2OCc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/2C26H23N5O2/c1-3-10-24-20(7-1)14-15-22(27-24)17-32-23-9-5-6-19(16-23)12-13-21-8-2-4-11-25(21)33-18-26-28-30-31-29-26;1-2-7-25-21(5-1)12-13-22(27-25)17-32-23-14-10-19(11-15-23)8-9-20-4-3-6-24(16-20)33-18-26-28-30-31-29-26/h1-11,14-16H,12-13,17-18H2,(H,28,29,30,31);1-7,10-16H,8-9,17-18H2,(H,28,29,30,31)
InChIKeyZNBLDXMTVASIPZ-UHFFFAOYSA-N
MW875.01 g/mol
LogP9.38
Rot. Bonds18

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

2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline (PubChem CID 67936766) has the molecular formula C52H46N10O4 and a molecular weight of 875.01 g/mol. Its IUPAC name is 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline
PubChem CID67936766
Molecular FormulaC52H46N10O4
Molecular Weight875.01 g/mol
Exact Mass874.37
IUPAC Name2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline
SMILESc1cc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nn[nH]n2)c1.c1cc(CCc2ccccc2OCc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/2C26H23N5O2/c1-3-10-24-20(7-1)14-15-22(27-24)17-32-23-9-5-6-19(16-23)12-13-21-8-2-4-11-25(21)33-18-26-28-30-31-29-26;1-2-7-25-21(5-1)12-13-22(27-25)17-32-23-14-10-19(11-15-23)8-9-20-4-3-6-24(16-20)33-18-26-28-30-31-29-26/h1-11,14-16H,12-13,17-18H2,(H,28,29,30,31);1-7,10-16H,8-9,17-18H2,(H,28,29,30,31)
InChIKeyZNBLDXMTVASIPZ-UHFFFAOYSA-N
XLogP9.38
TPSA171.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.01
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline (CID 67936766) is 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline is c1cc(CCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nn[nH]n2)c1.c1cc(CCc2ccccc2OCc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline?
The InChIKey is ZNBLDXMTVASIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23N5O2/c1-3-10-24-20(7-1)14-15-22(27-24)17-32-23-9-5-6-19(16-23)12-13-21-8-2-4-11-25(21)33-18-26-28-30-31-29-26;1-2-7-25-21(5-1)12-13-22(27-25)17-32-23-14-10-19(11-15-23)8-9-20-4-3-6-24(16-20)33-18-26-28-30-31-29-26/h1-11,14-16H,12-13,17-18H2,(H,28,29,30,31);1-7,10-16H,8-9,17-18H2,(H,28,29,30,31).
What are the key properties of 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline?
2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline has a molecular weight of 875.01 g/mol, XLogP of 9.38, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[2-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 67936766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).