2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline

C49H40N14O4 — CID 70388567

IUPAC2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(OCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1.c1ccc(-c2nn[nH]n2)c(COc2ccccc2OCc2ccc3ccccc3n2)c1.c1nn[nH]n1
InChIInChI=1S/2C24H19N5O2.CH2N4/c1-3-9-20(24-26-28-29-27-24)18(8-1)15-30-22-11-5-6-12-23(22)31-16-19-14-13-17-7-2-4-10-21(17)25-19;1-2-10-23-18(6-1)11-12-20(25-23)16-31-22-9-4-8-21(14-22)30-15-17-5-3-7-19(13-17)24-26-28-29-27-24;1-2-4-5-3-1/h2*1-14H,15-16H2,(H,26,27,28,29);1H,(H,2,3,4,5)
InChIKeyACIOWWALZHGGLH-UHFFFAOYSA-N
MW888.95 g/mol
LogP8.35
Rot. Bonds14

About 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline

2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 70388567) has the molecular formula C49H40N14O4 and a molecular weight of 888.95 g/mol. Its IUPAC name is 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID70388567
Molecular FormulaC49H40N14O4
Molecular Weight888.95 g/mol
Exact Mass888.34
IUPAC Name2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(OCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1.c1ccc(-c2nn[nH]n2)c(COc2ccccc2OCc2ccc3ccccc3n2)c1.c1nn[nH]n1
InChIInChI=1S/2C24H19N5O2.CH2N4/c1-3-9-20(24-26-28-29-27-24)18(8-1)15-30-22-11-5-6-12-23(22)31-16-19-14-13-17-7-2-4-10-21(17)25-19;1-2-10-23-18(6-1)11-12-20(25-23)16-31-22-9-4-8-21(14-22)30-15-17-5-3-7-19(13-17)24-26-28-29-27-24;1-2-4-5-3-1/h2*1-14H,15-16H2,(H,26,27,28,29);1H,(H,2,3,4,5)
InChIKeyACIOWWALZHGGLH-UHFFFAOYSA-N
XLogP8.35
TPSA226.08 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline (CID 70388567) is 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline is c1cc(OCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1.c1ccc(-c2nn[nH]n2)c(COc2ccccc2OCc2ccc3ccccc3n2)c1.c1nn[nH]n1.
What is the InChIKey of 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is ACIOWWALZHGGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19N5O2.CH2N4/c1-3-9-20(24-26-28-29-27-24)18(8-1)15-30-22-11-5-6-12-23(22)31-16-19-14-13-17-7-2-4-10-21(17)25-19;1-2-10-23-18(6-1)11-12-20(25-23)16-31-22-9-4-8-21(14-22)30-15-17-5-3-7-19(13-17)24-26-28-29-27-24;1-2-4-5-3-1/h2*1-14H,15-16H2,(H,26,27,28,29);1H,(H,2,3,4,5).
What are the key properties of 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline?
2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 888.95 g/mol, XLogP of 8.35, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-tetrazole;2-[[2-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 70388567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).