4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile

C45H34Cl2FN7O6 — CID 160842101

IUPAC4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile
SMILESCOCCOc1cc2nccc(Cl)c2cc1C#N.COCCOc1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1C#N.N#Cc1cc2c(Cl)ccnc2cc1O
InChIInChI=1S/C22H18FN3O3.C13H11ClN2O2.C10H5ClN2O/c1-13-9-16-17(26-13)3-4-20(22(16)23)29-19-5-6-25-18-11-21(28-8-7-27-2)14(12-24)10-15(18)19;1-17-4-5-18-13-7-12-10(6-9(13)8-15)11(14)2-3-16-12;11-8-1-2-13-9-4-10(14)6(5-12)3-7(8)9/h3-6,9-11,26H,7-8H2,1-2H3;2-3,6-7H,4-5H2,1H3;1-4,14H
InChIKeySIDWNJALNZPLNN-UHFFFAOYSA-N
MW858.71 g/mol
LogP10.10
Rot. Bonds10

About 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile

4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile (PubChem CID 160842101) has the molecular formula C45H34Cl2FN7O6 and a molecular weight of 858.71 g/mol. Its IUPAC name is 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile
PubChem CID160842101
Molecular FormulaC45H34Cl2FN7O6
Molecular Weight858.71 g/mol
Exact Mass857.19
IUPAC Name4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile
SMILESCOCCOc1cc2nccc(Cl)c2cc1C#N.COCCOc1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1C#N.N#Cc1cc2c(Cl)ccnc2cc1O
InChIInChI=1S/C22H18FN3O3.C13H11ClN2O2.C10H5ClN2O/c1-13-9-16-17(26-13)3-4-20(22(16)23)29-19-5-6-25-18-11-21(28-8-7-27-2)14(12-24)10-15(18)19;1-17-4-5-18-13-7-12-10(6-9(13)8-15)11(14)2-3-16-12;11-8-1-2-13-9-4-10(14)6(5-12)3-7(8)9/h3-6,9-11,26H,7-8H2,1-2H3;2-3,6-7H,4-5H2,1H3;1-4,14H
InChIKeySIDWNJALNZPLNN-UHFFFAOYSA-N
XLogP10.10
TPSA192.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.71
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinolin-7-ol
CID 137046070
7-ethoxy-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinoline
CID 146508389
ethane;4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxy-3-hydroxybutanoic acid
CID 143120826
4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
CID 85469418
1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
CID 153329948
4-(3-hydroxy-4-methylanilino)-7-(2-methoxyethoxy)quinoline-6-carbonitrile
CID 22646538
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-phenylurea
CID 22936365
5-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyindole-1-carboxylic acid
CID 68668381
ethane;6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxy-3,5-dihydroxyhexanoic acid;prop-1-ene
CID 143120871
4-(4-aminophenoxy)-7-(2-methoxyethoxy)quinoline-6-carbonitrile;7-(2-methoxyethoxy)-4-(4-nitrophenoxy)quinoline-6-carbonitrile
CID 160747273
[7-ethoxy-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinolin-6-yl] (3S)-3,4-dimethylpiperazine-1-carboxylate
CID 146509101
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxycinnolin-7-ol
CID 135749776

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile?
The IUPAC name of 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile (CID 160842101) is 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile.
What is the SMILES notation for 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile?
The canonical SMILES for 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile is COCCOc1cc2nccc(Cl)c2cc1C#N.COCCOc1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1C#N.N#Cc1cc2c(Cl)ccnc2cc1O.
What is the InChIKey of 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile?
The InChIKey is SIDWNJALNZPLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3.C13H11ClN2O2.C10H5ClN2O/c1-13-9-16-17(26-13)3-4-20(22(16)23)29-19-5-6-25-18-11-21(28-8-7-27-2)14(12-24)10-15(18)19;1-17-4-5-18-13-7-12-10(6-9(13)8-15)11(14)2-3-16-12;11-8-1-2-13-9-4-10(14)6(5-12)3-7(8)9/h3-6,9-11,26H,7-8H2,1-2H3;2-3,6-7H,4-5H2,1H3;1-4,14H.
What are the key properties of 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile?
4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile has a molecular weight of 858.71 g/mol, XLogP of 10.10, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-hydroxyquinoline-6-carbonitrile;4-chloro-7-(2-methoxyethoxy)quinoline-6-carbonitrile;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-(2-methoxyethoxy)quinoline-6-carbonitrile is sourced from PubChem (CID 160842101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).