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

C79H65N15O3 — CID 88522046

IUPAC2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline
SMILESC(=C/c1nn[nH]n1)\c1ccc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1ccc(Cc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1cccc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C27H23N5O.2C26H21N5O/c1-2-7-26-23(5-1)15-16-24(28-26)19-33-25-6-3-4-22(18-25)13-12-20-8-10-21(11-9-20)14-17-27-29-31-32-30-27;1-2-7-25-22(6-1)11-12-23(27-25)18-32-24-13-8-20(9-14-24)17-21-5-3-4-19(16-21)10-15-26-28-30-31-29-26;1-2-7-25-22(5-1)13-14-23(27-25)18-32-24-6-3-4-21(17-24)16-20-10-8-19(9-11-20)12-15-26-28-30-31-29-26/h1-11,14-18H,12-13,19H2,(H,29,30,31,32);1-16H,17-18H2,(H,28,29,30,31);1-15,17H,16,18H2,(H,28,29,30,31)/b17-14+;15-10+;15-12+
InChIKeyNWVWZEHPZZZBLD-DBXIEANQSA-N
MW1272.49 g/mol
LogP15.46
Rot. Bonds22

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

2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline (PubChem CID 88522046) has the molecular formula C79H65N15O3 and a molecular weight of 1272.49 g/mol. Its IUPAC name is 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline
PubChem CID88522046
Molecular FormulaC79H65N15O3
Molecular Weight1272.49 g/mol
Exact Mass1271.54
IUPAC Name2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline
SMILESC(=C/c1nn[nH]n1)\c1ccc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1ccc(Cc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1cccc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C27H23N5O.2C26H21N5O/c1-2-7-26-23(5-1)15-16-24(28-26)19-33-25-6-3-4-22(18-25)13-12-20-8-10-21(11-9-20)14-17-27-29-31-32-30-27;1-2-7-25-22(6-1)11-12-23(27-25)18-32-24-13-8-20(9-14-24)17-21-5-3-4-19(16-21)10-15-26-28-30-31-29-26;1-2-7-25-22(5-1)13-14-23(27-25)18-32-24-6-3-4-21(17-24)16-20-10-8-19(9-11-20)12-15-26-28-30-31-29-26/h1-11,14-18H,12-13,19H2,(H,29,30,31,32);1-16H,17-18H2,(H,28,29,30,31);1-15,17H,16,18H2,(H,28,29,30,31)/b17-14+;15-10+;15-12+
InChIKeyNWVWZEHPZZZBLD-DBXIEANQSA-N
XLogP15.46
TPSA229.74 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.49
LogP ≤ 515.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline (CID 88522046) is 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline is C(=C/c1nn[nH]n1)\c1ccc(CCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1ccc(Cc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1cccc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)c1.
What is the InChIKey of 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline?
The InChIKey is NWVWZEHPZZZBLD-DBXIEANQSA-N. The full InChI is InChI=1S/C27H23N5O.2C26H21N5O/c1-2-7-26-23(5-1)15-16-24(28-26)19-33-25-6-3-4-22(18-25)13-12-20-8-10-21(11-9-20)14-17-27-29-31-32-30-27;1-2-7-25-22(6-1)11-12-23(27-25)18-32-24-13-8-20(9-14-24)17-21-5-3-4-19(16-21)10-15-26-28-30-31-29-26;1-2-7-25-22(5-1)13-14-23(27-25)18-32-24-6-3-4-21(17-24)16-20-10-8-19(9-11-20)12-15-26-28-30-31-29-26/h1-11,14-18H,12-13,19H2,(H,29,30,31,32);1-16H,17-18H2,(H,28,29,30,31);1-15,17H,16,18H2,(H,28,29,30,31)/b17-14+;15-10+;15-12+.
What are the key properties of 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline?
2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline has a molecular weight of 1272.49 g/mol, XLogP of 15.46, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethyl]phenoxy]methyl]quinoline;2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 88522046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).