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

C52H42N10O4 — CID 67936618

IUPAC2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1ccc(OCc2nn[nH]n2)cc1.C(=Cc1cccc(OCc2nn[nH]n2)c1)c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/2C26H21N5O2/c1-2-10-25-21(7-1)13-14-22(27-25)17-32-23-8-3-5-19(15-23)11-12-20-6-4-9-24(16-20)33-18-26-28-30-31-29-26;1-2-7-25-21(5-1)12-13-22(27-25)17-32-24-6-3-4-20(16-24)9-8-19-10-14-23(15-11-19)33-18-26-28-30-31-29-26/h2*1-16H,17-18H2,(H,28,29,30,31)
InChIKeyYBDXKWWESXHHJU-UHFFFAOYSA-N
MW870.97 g/mol
LogP10.15
Rot. Bonds16

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

2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 67936618) has the molecular formula C52H42N10O4 and a molecular weight of 870.97 g/mol. Its IUPAC name is 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
PubChem CID67936618
Molecular FormulaC52H42N10O4
Molecular Weight870.97 g/mol
Exact Mass870.34
IUPAC Name2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1ccc(OCc2nn[nH]n2)cc1.C(=Cc1cccc(OCc2nn[nH]n2)c1)c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/2C26H21N5O2/c1-2-10-25-21(7-1)13-14-22(27-25)17-32-23-8-3-5-19(15-23)11-12-20-6-4-9-24(16-20)33-18-26-28-30-31-29-26;1-2-7-25-21(5-1)12-13-22(27-25)17-32-24-6-3-4-20(16-24)9-8-19-10-14-23(15-11-19)33-18-26-28-30-31-29-26/h2*1-16H,17-18H2,(H,28,29,30,31)
InChIKeyYBDXKWWESXHHJU-UHFFFAOYSA-N
XLogP10.15
TPSA171.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.97
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline (CID 67936618) is 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline is C(=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1ccc(OCc2nn[nH]n2)cc1.C(=Cc1cccc(OCc2nn[nH]n2)c1)c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?
The InChIKey is YBDXKWWESXHHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21N5O2/c1-2-10-25-21(7-1)13-14-22(27-25)17-32-23-8-3-5-19(15-23)11-12-20-6-4-9-24(16-20)33-18-26-28-30-31-29-26;1-2-7-25-21(5-1)12-13-22(27-25)17-32-24-6-3-4-20(16-24)9-8-19-10-14-23(15-11-19)33-18-26-28-30-31-29-26/h2*1-16H,17-18H2,(H,28,29,30,31).
What are the key properties of 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?
2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 870.97 g/mol, XLogP of 10.15, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 67936618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).