ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate

C116H96Cl2F8N6O18 — CID 158173062

IUPACethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(Cl)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(F)c3)ccc2c1
InChIInChI=1S/2C20H16F3NO3.2C19H16ClNO3.2C19H16FNO3/c1-2-26-19(25)15-9-14-5-8-17(10-18(14)24-11-15)27-12-13-3-6-16(7-4-13)20(21,22)23;1-2-26-19(25)15-9-14-6-7-17(10-18(14)24-11-15)27-12-13-4-3-5-16(8-13)20(21,22)23;1-2-23-19(22)15-9-14-5-8-17(10-18(14)21-11-15)24-12-13-3-6-16(20)7-4-13;1-2-23-19(22)15-9-14-6-7-17(10-18(14)21-11-15)24-12-13-4-3-5-16(20)8-13;1-2-23-19(22)15-9-14-5-8-17(10-18(14)21-11-15)24-12-13-3-6-16(20)7-4-13;1-2-23-19(22)15-9-14-6-7-17(10-18(14)21-11-15)24-12-13-4-3-5-16(20)8-13/h2*3-11H,2,12H2,1H3;4*3-11H,2,12H2,1H3
InChIKeyFXROSAKVJBVVMU-UHFFFAOYSA-N
MW2084.96 g/mol
LogP27.57
Rot. Bonds30

About ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate

ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate (PubChem CID 158173062) has the molecular formula C116H96Cl2F8N6O18 and a molecular weight of 2084.96 g/mol. Its IUPAC name is ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
PubChem CID158173062
Molecular FormulaC116H96Cl2F8N6O18
Molecular Weight2084.96 g/mol
Exact Mass2082.60
IUPAC Nameethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(Cl)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(F)c3)ccc2c1
InChIInChI=1S/2C20H16F3NO3.2C19H16ClNO3.2C19H16FNO3/c1-2-26-19(25)15-9-14-5-8-17(10-18(14)24-11-15)27-12-13-3-6-16(7-4-13)20(21,22)23;1-2-26-19(25)15-9-14-6-7-17(10-18(14)24-11-15)27-12-13-4-3-5-16(8-13)20(21,22)23;1-2-23-19(22)15-9-14-5-8-17(10-18(14)21-11-15)24-12-13-3-6-16(20)7-4-13;1-2-23-19(22)15-9-14-6-7-17(10-18(14)21-11-15)24-12-13-4-3-5-16(20)8-13;1-2-23-19(22)15-9-14-5-8-17(10-18(14)21-11-15)24-12-13-3-6-16(20)7-4-13;1-2-23-19(22)15-9-14-6-7-17(10-18(14)21-11-15)24-12-13-4-3-5-16(20)8-13/h2*3-11H,2,12H2,1H3;4*3-11H,2,12H2,1H3
InChIKeyFXROSAKVJBVVMU-UHFFFAOYSA-N
XLogP27.57
TPSA290.52 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002084.96
LogP ≤ 527.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 86300870
Ethyl 7-[(3-chloro-5-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 86300871
Ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate
CID 81689721
Ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate
CID 86296057
Ethyl 7-[2-(3-chlorophenyl)ethoxy]quinoline-3-carboxylate
CID 86301017
Ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate
CID 91381108
(2S)-2-[1-[3-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-2-chloro-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-6-ethyl-7-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129163444
2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine
CID 157191632
(1S)-1-[1-(4-chlorophenyl)-7-[3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[1-(4-chlorophenyl)-7-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[1-(4-chlorophenyl)-7-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[1-(4-chlorophenyl)-7-(3-hydroxy-3-pyridin-4-ylbut-1-ynyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[1-(4-chlorophenyl)-3-methyl-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;8-fluoro-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide
CID 157233333
Ethyl 7-[(3,4-difluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,5-difluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[(3-methoxyphenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-methylphenyl)methoxy]quinoline-3-carboxylate
CID 157983811
(1S)-1-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-(3-methyl-1-quinolin-8-ylnaphthalen-2-yl)propan-2-one);(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[3-methyl-1-[5-(trifluoromethyl)quinolin-8-yl]naphthalen-2-yl]propan-2-one
CID 158132135
Ethyl 7-[(3,4-difluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,5-difluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[(3-methoxyphenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
CID 158407849

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate (CID 158173062) is ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(Cl)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)cc3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc(F)c3)ccc2c1.
What is the InChIKey of ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The InChIKey is FXROSAKVJBVVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16F3NO3.2C19H16ClNO3.2C19H16FNO3/c1-2-26-19(25)15-9-14-5-8-17(10-18(14)24-11-15)27-12-13-3-6-16(7-4-13)20(21,22)23;1-2-26-19(25)15-9-14-6-7-17(10-18(14)24-11-15)27-12-13-4-3-5-16(8-13)20(21,22)23;1-2-23-19(22)15-9-14-5-8-17(10-18(14)21-11-15)24-12-13-3-6-16(20)7-4-13;1-2-23-19(22)15-9-14-6-7-17(10-18(14)21-11-15)24-12-13-4-3-5-16(20)8-13;1-2-23-19(22)15-9-14-5-8-17(10-18(14)21-11-15)24-12-13-3-6-16(20)7-4-13;1-2-23-19(22)15-9-14-6-7-17(10-18(14)21-11-15)24-12-13-4-3-5-16(20)8-13/h2*3-11H,2,12H2,1H3;4*3-11H,2,12H2,1H3.
What are the key properties of ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate has a molecular weight of 2084.96 g/mol, XLogP of 27.57, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-chlorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate;ethyl 7-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 158173062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).