5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline

C126H118BrClN16O18 — CID 161315890

IUPAC5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline
SMILESCCOC(=O)/C=C/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.CCOC(=O)CCCOc1ccc(OCc2cc3ccccc3nc2Cl)cc1.COc1ccc2nc(COc3ccc(OCCCC4=NN=CC4)cc3)ccc2c1Br.O=C(O)CCCOc1ccc(OCc2ccc3ccccc3n2)cc1.c1cc(OCCCc2nn[nH]n2)cc(OCc2nccc3ccccc23)c1.c1cc(OCc2ccc3ccccc3n2)cc(OCc2nn[nH]n2)c1
InChIInChI=1S/C23H22BrN3O3.C23H21NO3.C22H22ClNO4.C20H19N5O2.C20H19NO4.C18H15N5O2/c1-28-22-11-10-21-20(23(22)24)9-4-17(26-21)15-30-19-7-5-18(6-8-19)29-14-2-3-16-12-13-25-27-16;1-2-26-23(25)10-6-3-7-18-11-15-21(16-12-18)27-17-20-14-13-19-8-4-5-9-22(19)24-20;1-2-26-21(25)8-5-13-27-18-9-11-19(12-10-18)28-15-17-14-16-6-3-4-7-20(16)24-22(17)23;1-2-8-18-15(5-1)10-11-21-19(18)14-27-17-7-3-6-16(13-17)26-12-4-9-20-22-24-25-23-20;22-20(23)6-3-13-24-17-9-11-18(12-10-17)25-14-16-8-7-15-4-1-2-5-19(15)21-16;1-2-7-17-13(4-1)8-9-14(19-17)11-24-15-5-3-6-16(10-15)25-12-18-20-22-23-21-18/h4-11,13H,2-3,12,14-15H2,1H3;3-16H,2,17H2,1H3;3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3;1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25);1-2,4-5,7-12H,3,6,13-14H2,(H,22,23);1-10H,11-12H2,(H,20,21,22,23)/b;7-3+,10-6+;;;;
InChIKeyVJMJRAFKBWUASG-GQJDIYCVSA-N
MW2259.78 g/mol
LogP26.01
Rot. Bonds47

About 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline

5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline (PubChem CID 161315890) has the molecular formula C126H118BrClN16O18 and a molecular weight of 2259.78 g/mol. Its IUPAC name is 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline.

Molecular Properties

Compound Name5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline
PubChem CID161315890
Molecular FormulaC126H118BrClN16O18
Molecular Weight2259.78 g/mol
Exact Mass2256.77
IUPAC Name5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline
SMILESCCOC(=O)/C=C/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.CCOC(=O)CCCOc1ccc(OCc2cc3ccccc3nc2Cl)cc1.COc1ccc2nc(COc3ccc(OCCCC4=NN=CC4)cc3)ccc2c1Br.O=C(O)CCCOc1ccc(OCc2ccc3ccccc3n2)cc1.c1cc(OCCCc2nn[nH]n2)cc(OCc2nccc3ccccc23)c1.c1cc(OCc2ccc3ccccc3n2)cc(OCc2nn[nH]n2)c1
InChIInChI=1S/C23H22BrN3O3.C23H21NO3.C22H22ClNO4.C20H19N5O2.C20H19NO4.C18H15N5O2/c1-28-22-11-10-21-20(23(22)24)9-4-17(26-21)15-30-19-7-5-18(6-8-19)29-14-2-3-16-12-13-25-27-16;1-2-26-23(25)10-6-3-7-18-11-15-21(16-12-18)27-17-20-14-13-19-8-4-5-9-22(19)24-20;1-2-26-21(25)8-5-13-27-18-9-11-19(12-10-18)28-15-17-14-16-6-3-4-7-20(16)24-22(17)23;1-2-8-18-15(5-1)10-11-21-19(18)14-27-17-7-3-6-16(13-17)26-12-4-9-20-22-24-25-23-20;22-20(23)6-3-13-24-17-9-11-18(12-10-17)25-14-16-8-7-15-4-1-2-5-19(15)21-16;1-2-7-17-13(4-1)8-9-14(19-17)11-24-15-5-3-6-16(10-15)25-12-18-20-22-23-21-18/h4-11,13H,2-3,12,14-15H2,1H3;3-16H,2,17H2,1H3;3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3;1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25);1-2,4-5,7-12H,3,6,13-14H2,(H,22,23);1-10H,11-12H2,(H,20,21,22,23)/b;7-3+,10-6+;;;;
InChIKeyVJMJRAFKBWUASG-GQJDIYCVSA-N
XLogP26.01
TPSA411.64 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds47
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002259.78
LogP ≤ 526.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline?
The IUPAC name of 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline (CID 161315890) is 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline.
What is the SMILES notation for 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline?
The canonical SMILES for 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline is CCOC(=O)/C=C/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.CCOC(=O)CCCOc1ccc(OCc2cc3ccccc3nc2Cl)cc1.COc1ccc2nc(COc3ccc(OCCCC4=NN=CC4)cc3)ccc2c1Br.O=C(O)CCCOc1ccc(OCc2ccc3ccccc3n2)cc1.c1cc(OCCCc2nn[nH]n2)cc(OCc2nccc3ccccc23)c1.c1cc(OCc2ccc3ccccc3n2)cc(OCc2nn[nH]n2)c1.
What is the InChIKey of 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline?
The InChIKey is VJMJRAFKBWUASG-GQJDIYCVSA-N. The full InChI is InChI=1S/C23H22BrN3O3.C23H21NO3.C22H22ClNO4.C20H19N5O2.C20H19NO4.C18H15N5O2/c1-28-22-11-10-21-20(23(22)24)9-4-17(26-21)15-30-19-7-5-18(6-8-19)29-14-2-3-16-12-13-25-27-16;1-2-26-23(25)10-6-3-7-18-11-15-21(16-12-18)27-17-20-14-13-19-8-4-5-9-22(19)24-20;1-2-26-21(25)8-5-13-27-18-9-11-19(12-10-18)28-15-17-14-16-6-3-4-7-20(16)24-22(17)23;1-2-8-18-15(5-1)10-11-21-19(18)14-27-17-7-3-6-16(13-17)26-12-4-9-20-22-24-25-23-20;22-20(23)6-3-13-24-17-9-11-18(12-10-17)25-14-16-8-7-15-4-1-2-5-19(15)21-16;1-2-7-17-13(4-1)8-9-14(19-17)11-24-15-5-3-6-16(10-15)25-12-18-20-22-23-21-18/h4-11,13H,2-3,12,14-15H2,1H3;3-16H,2,17H2,1H3;3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3;1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25);1-2,4-5,7-12H,3,6,13-14H2,(H,22,23);1-10H,11-12H2,(H,20,21,22,23)/b;7-3+,10-6+;;;;.
What are the key properties of 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline?
5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline has a molecular weight of 2259.78 g/mol, XLogP of 26.01, 47 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-2-[[4-[3-(4H-pyrazol-3-yl)propoxy]phenoxy]methyl]quinoline;ethyl 4-[4-[(2-chloroquinolin-3-yl)methoxy]phenoxy]butanoate;ethyl (2E,4E)-5-[4-(quinolin-2-ylmethoxy)phenyl]penta-2,4-dienoate;4-[4-(quinolin-2-ylmethoxy)phenoxy]butanoic acid;2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline;1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline is sourced from PubChem (CID 161315890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).