4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline

C123H114N14O12 — CID 158917762

IUPAC4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
SMILESCc1cc(OCCCC#N)cc(OCc2ccc3ccccc3n2)c1.N#CCCCCOc1cccc(OCc2ccc3ccccc3n2)c1.N#CCCCOc1cccc(OCc2ccc3ccccc3n2)c1.N#CCc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)CC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)C1.c1ccc(OCc2ccc3ccccc3n2)c(OCCCc2nn[nH]n2)c1
InChIInChI=1S/C23H23NO3.2C21H20N2O2.C20H19N5O2.C20H18N2O2.C18H14N2O/c25-23(26)14-16-5-6-19(13-16)17-8-11-21(12-9-17)27-15-20-10-7-18-3-1-2-4-22(18)24-20;1-16-12-19(24-11-5-4-10-22)14-20(13-16)25-15-18-9-8-17-6-2-3-7-21(17)23-18;22-13-4-1-5-14-24-19-8-6-9-20(15-19)25-16-18-12-11-17-7-2-3-10-21(17)23-18;1-2-7-17-15(6-1)11-12-16(21-17)14-27-19-9-4-3-8-18(19)26-13-5-10-20-22-24-25-23-20;21-12-3-4-13-23-18-7-5-8-19(14-18)24-15-17-11-10-16-6-1-2-9-20(16)22-17;19-12-11-14-5-9-17(10-6-14)21-13-16-8-7-15-3-1-2-4-18(15)20-16/h1-4,7-12,16,19H,5-6,13-15H2,(H,25,26);2-3,6-9,12-14H,4-5,11,15H2,1H3;2-3,6-12,15H,1,4-5,14,16H2;1-4,6-9,11-12H,5,10,13-14H2,(H,22,23,24,25);1-2,5-11,14H,3-4,13,15H2;1-10H,11,13H2
InChIKeyJHLGTUGQLZLDKW-UHFFFAOYSA-N
MW1980.35 g/mol
LogP26.58
Rot. Bonds40

About 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline

4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline (PubChem CID 158917762) has the molecular formula C123H114N14O12 and a molecular weight of 1980.35 g/mol. Its IUPAC name is 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
PubChem CID158917762
Molecular FormulaC123H114N14O12
Molecular Weight1980.35 g/mol
Exact Mass1978.87
IUPAC Name4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
SMILESCc1cc(OCCCC#N)cc(OCc2ccc3ccccc3n2)c1.N#CCCCCOc1cccc(OCc2ccc3ccccc3n2)c1.N#CCCCOc1cccc(OCc2ccc3ccccc3n2)c1.N#CCc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)CC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)C1.c1ccc(OCc2ccc3ccccc3n2)c(OCCCc2nn[nH]n2)c1
InChIInChI=1S/C23H23NO3.2C21H20N2O2.C20H19N5O2.C20H18N2O2.C18H14N2O/c25-23(26)14-16-5-6-19(13-16)17-8-11-21(12-9-17)27-15-20-10-7-18-3-1-2-4-22(18)24-20;1-16-12-19(24-11-5-4-10-22)14-20(13-16)25-15-18-9-8-17-6-2-3-7-21(17)23-18;22-13-4-1-5-14-24-19-8-6-9-20(15-19)25-16-18-12-11-17-7-2-3-10-21(17)23-18;1-2-7-17-15(6-1)11-12-16(21-17)14-27-19-9-4-3-8-18(19)26-13-5-10-20-22-24-25-23-20;21-12-3-4-13-23-18-7-5-8-19(14-18)24-15-17-11-10-16-6-1-2-9-20(16)22-17;19-12-11-14-5-9-17(10-6-14)21-13-16-8-7-15-3-1-2-4-18(15)20-16/h1-4,7-12,16,19H,5-6,13-15H2,(H,25,26);2-3,6-9,12-14H,4-5,11,15H2,1H3;2-3,6-12,15H,1,4-5,14,16H2;1-4,6-9,11-12H,5,10,13-14H2,(H,22,23,24,25);1-2,5-11,14H,3-4,13,15H2;1-10H,11,13H2
InChIKeyJHLGTUGQLZLDKW-UHFFFAOYSA-N
XLogP26.58
TPSA356.56 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001980.35
LogP ≤ 526.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The IUPAC name of 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline (CID 158917762) is 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline is Cc1cc(OCCCC#N)cc(OCc2ccc3ccccc3n2)c1.N#CCCCCOc1cccc(OCc2ccc3ccccc3n2)c1.N#CCCCOc1cccc(OCc2ccc3ccccc3n2)c1.N#CCc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)CC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)C1.c1ccc(OCc2ccc3ccccc3n2)c(OCCCc2nn[nH]n2)c1.
What is the InChIKey of 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The InChIKey is JHLGTUGQLZLDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3.2C21H20N2O2.C20H19N5O2.C20H18N2O2.C18H14N2O/c25-23(26)14-16-5-6-19(13-16)17-8-11-21(12-9-17)27-15-20-10-7-18-3-1-2-4-22(18)24-20;1-16-12-19(24-11-5-4-10-22)14-20(13-16)25-15-18-9-8-17-6-2-3-7-21(17)23-18;22-13-4-1-5-14-24-19-8-6-9-20(15-19)25-16-18-12-11-17-7-2-3-10-21(17)23-18;1-2-7-17-15(6-1)11-12-16(21-17)14-27-19-9-4-3-8-18(19)26-13-5-10-20-22-24-25-23-20;21-12-3-4-13-23-18-7-5-8-19(14-18)24-15-17-11-10-16-6-1-2-9-20(16)22-17;19-12-11-14-5-9-17(10-6-14)21-13-16-8-7-15-3-1-2-4-18(15)20-16/h1-4,7-12,16,19H,5-6,13-15H2,(H,25,26);2-3,6-9,12-14H,4-5,11,15H2,1H3;2-3,6-12,15H,1,4-5,14,16H2;1-4,6-9,11-12H,5,10,13-14H2,(H,22,23,24,25);1-2,5-11,14H,3-4,13,15H2;1-10H,11,13H2.
What are the key properties of 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline has a molecular weight of 1980.35 g/mol, XLogP of 26.58, 40 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;4-[3-(quinolin-2-ylmethoxy)phenoxy]butanenitrile;5-[3-(quinolin-2-ylmethoxy)phenoxy]pentanenitrile;2-[4-(quinolin-2-ylmethoxy)phenyl]acetonitrile;2-[3-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetic acid;2-[[2-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 158917762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).