2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline

C79H71N15O5 — CID 159417173

IUPAC2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline
SMILESCOc1cc(-c2nn[nH]n2)ccc1CCCCc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(-c2nn[nH]n2)cc1Cc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(CCCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C28H27N5O2.C26H23N5O.C25H21N5O2/c1-34-27-18-23(28-30-32-33-31-28)14-13-22(27)10-3-2-7-20-8-6-11-25(17-20)35-19-24-16-15-21-9-4-5-12-26(21)29-24;1-2-13-25-21(10-1)14-15-23(27-25)18-32-24-12-5-9-20(17-24)7-3-6-19-8-4-11-22(16-19)26-28-30-31-29-26;1-31-24-12-10-19(25-27-29-30-28-25)15-20(24)13-17-5-4-7-22(14-17)32-16-21-11-9-18-6-2-3-8-23(18)26-21/h4-6,8-9,11-18H,2-3,7,10,19H2,1H3,(H,30,31,32,33);1-2,4-5,8-17H,3,6-7,18H2,(H,28,29,30,31);2-12,14-15H,13,16H2,1H3,(H,27,28,29,30)
InChIKeyLPHNCLUGKBPDDM-UHFFFAOYSA-N
MW1310.54 g/mol
LogP15.33
Rot. Bonds25

About 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline

2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline (PubChem CID 159417173) has the molecular formula C79H71N15O5 and a molecular weight of 1310.54 g/mol. Its IUPAC name is 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline
PubChem CID159417173
Molecular FormulaC79H71N15O5
Molecular Weight1310.54 g/mol
Exact Mass1309.58
IUPAC Name2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline
SMILESCOc1cc(-c2nn[nH]n2)ccc1CCCCc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(-c2nn[nH]n2)cc1Cc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(CCCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C28H27N5O2.C26H23N5O.C25H21N5O2/c1-34-27-18-23(28-30-32-33-31-28)14-13-22(27)10-3-2-7-20-8-6-11-25(17-20)35-19-24-16-15-21-9-4-5-12-26(21)29-24;1-2-13-25-21(10-1)14-15-23(27-25)18-32-24-12-5-9-20(17-24)7-3-6-19-8-4-11-22(16-19)26-28-30-31-29-26;1-31-24-12-10-19(25-27-29-30-28-25)15-20(24)13-17-5-4-7-22(14-17)32-16-21-11-9-18-6-2-3-8-23(18)26-21/h4-6,8-9,11-18H,2-3,7,10,19H2,1H3,(H,30,31,32,33);1-2,4-5,8-17H,3,6-7,18H2,(H,28,29,30,31);2-12,14-15H,13,16H2,1H3,(H,27,28,29,30)
InChIKeyLPHNCLUGKBPDDM-UHFFFAOYSA-N
XLogP15.33
TPSA248.20 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.54
LogP ≤ 515.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline with MolForge

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Related Compounds

2-{3-[3-(1H-Tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 9909426
2-{4-[3-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline
CID 9932067
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-vinyl}-phenoxymethyl)-quinoline
CID 10222948
2-{4-[4-(1H-Tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 10223215
2-{4-[3-(1H-Tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10223216
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-ethyl}-phenoxymethyl)-quinoline
CID 10294833
2-{3-Methyl-4-[3-(1H-tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinoline
CID 14650383
2-{3-[2-Methoxy-4-(1H-tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 15015281
2-{4-[4-(1H-Tetrazol-5-ylmethyl)-benzyloxy]-phenoxymethyl}-quinoline
CID 15015282
2-{3-[2-Methoxy-4-(1H-tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 15015299
2-{3-[4-(1H-Tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 15015300
2-{3-[3-Methoxy-5-(1H-tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 44272233

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline (CID 159417173) is 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline is COc1cc(-c2nn[nH]n2)ccc1CCCCc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(-c2nn[nH]n2)cc1Cc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(CCCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline?
The InChIKey is LPHNCLUGKBPDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2.C26H23N5O.C25H21N5O2/c1-34-27-18-23(28-30-32-33-31-28)14-13-22(27)10-3-2-7-20-8-6-11-25(17-20)35-19-24-16-15-21-9-4-5-12-26(21)29-24;1-2-13-25-21(10-1)14-15-23(27-25)18-32-24-12-5-9-20(17-24)7-3-6-19-8-4-11-22(16-19)26-28-30-31-29-26;1-31-24-12-10-19(25-27-29-30-28-25)15-20(24)13-17-5-4-7-22(14-17)32-16-21-11-9-18-6-2-3-8-23(18)26-21/h4-6,8-9,11-18H,2-3,7,10,19H2,1H3,(H,30,31,32,33);1-2,4-5,8-17H,3,6-7,18H2,(H,28,29,30,31);2-12,14-15H,13,16H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline?
2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline has a molecular weight of 1310.54 g/mol, XLogP of 15.33, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]butyl]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 159417173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).