2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline

C82H65N15O3 — CID 157091564

IUPAC2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline
SMILESC(=Cc1cccc(C=Cc2nn[nH]n2)c1)c1ccc(OCc2ccc3ccccc3n2)cc1.C(=Cc1cccc(OCc2ccc3ccccc3n2)c1)Cc1ccc(C=Cc2nn[nH]n2)cc1.C(=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1cccc(C=Cc2nn[nH]n2)c1
InChIInChI=1S/C28H23N5O.2C27H21N5O/c1-2-10-27-24(8-1)16-17-25(29-27)20-34-26-9-4-7-23(19-26)6-3-5-21-11-13-22(14-12-21)15-18-28-30-32-33-31-28;1-2-10-26-23(8-1)14-15-24(28-26)19-33-25-9-4-7-22(18-25)12-11-20-5-3-6-21(17-20)13-16-27-29-31-32-30-27;1-2-7-26-23(6-1)13-14-24(28-26)19-33-25-15-10-20(11-16-25)8-9-21-4-3-5-22(18-21)12-17-27-29-31-32-30-27/h1-4,6-19H,5,20H2,(H,30,31,32,33);2*1-18H,19H2,(H,29,30,31,32)
InChIKeyAESMTFDWALKJJC-UHFFFAOYSA-N
MW1308.52 g/mol
LogP17.09
Rot. Bonds22

About 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline

2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline (PubChem CID 157091564) has the molecular formula C82H65N15O3 and a molecular weight of 1308.52 g/mol. Its IUPAC name is 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline
PubChem CID157091564
Molecular FormulaC82H65N15O3
Molecular Weight1308.52 g/mol
Exact Mass1307.54
IUPAC Name2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline
SMILESC(=Cc1cccc(C=Cc2nn[nH]n2)c1)c1ccc(OCc2ccc3ccccc3n2)cc1.C(=Cc1cccc(OCc2ccc3ccccc3n2)c1)Cc1ccc(C=Cc2nn[nH]n2)cc1.C(=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1cccc(C=Cc2nn[nH]n2)c1
InChIInChI=1S/C28H23N5O.2C27H21N5O/c1-2-10-27-24(8-1)16-17-25(29-27)20-34-26-9-4-7-23(19-26)6-3-5-21-11-13-22(14-12-21)15-18-28-30-32-33-31-28;1-2-10-26-23(8-1)14-15-24(28-26)19-33-25-9-4-7-22(18-25)12-11-20-5-3-6-21(17-20)13-16-27-29-31-32-30-27;1-2-7-26-23(6-1)13-14-24(28-26)19-33-25-15-10-20(11-16-25)8-9-21-4-3-5-22(18-21)12-17-27-29-31-32-30-27/h1-4,6-19H,5,20H2,(H,30,31,32,33);2*1-18H,19H2,(H,29,30,31,32)
InChIKeyAESMTFDWALKJJC-UHFFFAOYSA-N
XLogP17.09
TPSA229.74 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.52
LogP ≤ 517.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline (CID 157091564) is 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline is C(=Cc1cccc(C=Cc2nn[nH]n2)c1)c1ccc(OCc2ccc3ccccc3n2)cc1.C(=Cc1cccc(OCc2ccc3ccccc3n2)c1)Cc1ccc(C=Cc2nn[nH]n2)cc1.C(=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1cccc(C=Cc2nn[nH]n2)c1.
What is the InChIKey of 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline?
The InChIKey is AESMTFDWALKJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O.2C27H21N5O/c1-2-10-27-24(8-1)16-17-25(29-27)20-34-26-9-4-7-23(19-26)6-3-5-21-11-13-22(14-12-21)15-18-28-30-32-33-31-28;1-2-10-26-23(8-1)14-15-24(28-26)19-33-25-9-4-7-22(18-25)12-11-20-5-3-6-21(17-20)13-16-27-29-31-32-30-27;1-2-7-26-23(6-1)13-14-24(28-26)19-33-25-15-10-20(11-16-25)8-9-21-4-3-5-22(18-21)12-17-27-29-31-32-30-27/h1-4,6-19H,5,20H2,(H,30,31,32,33);2*1-18H,19H2,(H,29,30,31,32).
What are the key properties of 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline?
2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline has a molecular weight of 1308.52 g/mol, XLogP of 17.09, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[2-[3-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[3-[3-[4-[2-(2H-tetrazol-5-yl)ethenyl]phenyl]prop-1-enyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 157091564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).