ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate

C135H105ClF16N8O23 — CID 162047098

IUPACethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3cc(F)c(F)c(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cc(F)cc(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cc(F)cc(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/2C20H15F4NO3.C19H15ClFNO3.C19H14F3NO3.2C19H15F2NO3.C19H16N2O5/c1-2-27-19(26)14-8-13-4-5-15(9-18(13)25-10-14)28-11-12-3-6-17(21)16(7-12)20(22,23)24;1-2-27-19(26)14-7-13-3-4-17(9-18(13)25-10-14)28-11-12-5-15(20(22,23)24)8-16(21)6-12;1-2-24-19(23)14-8-13-4-5-15(9-18(13)22-10-14)25-11-12-3-6-17(21)16(20)7-12;1-2-25-19(24)13-7-12-3-4-14(8-17(12)23-9-13)26-10-11-5-15(20)18(22)16(21)6-11;1-2-24-19(23)14-8-13-4-5-15(9-18(13)22-10-14)25-11-12-3-6-16(20)17(21)7-12;1-2-24-19(23)14-7-13-3-4-17(9-18(13)22-10-14)25-11-12-5-15(20)8-16(21)6-12;1-2-25-19(22)15-9-14-6-7-17(10-18(14)20-11-15)26-12-13-4-3-5-16(8-13)21(23)24/h2*3-10H,2,11H2,1H3;3-10H,2,11H2,1H3;3-9H,2,10H2,1H3;2*3-10H,2,11H2,1H3;3-11H,2,12H2,1H3
InChIKeyRWIMFBQBTHUHMB-UHFFFAOYSA-N
MW2546.78 g/mol
LogP31.92
Rot. Bonds36

About ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate

ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate (PubChem CID 162047098) has the molecular formula C135H105ClF16N8O23 and a molecular weight of 2546.78 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
PubChem CID162047098
Molecular FormulaC135H105ClF16N8O23
Molecular Weight2546.78 g/mol
Exact Mass2544.67
IUPAC Nameethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3cc(F)c(F)c(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cc(F)cc(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cc(F)cc(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/2C20H15F4NO3.C19H15ClFNO3.C19H14F3NO3.2C19H15F2NO3.C19H16N2O5/c1-2-27-19(26)14-8-13-4-5-15(9-18(13)25-10-14)28-11-12-3-6-17(21)16(7-12)20(22,23)24;1-2-27-19(26)14-7-13-3-4-17(9-18(13)25-10-14)28-11-12-5-15(20(22,23)24)8-16(21)6-12;1-2-24-19(23)14-8-13-4-5-15(9-18(13)22-10-14)25-11-12-3-6-17(21)16(20)7-12;1-2-25-19(24)13-7-12-3-4-14(8-17(12)23-9-13)26-10-11-5-15(20)18(22)16(21)6-11;1-2-24-19(23)14-8-13-4-5-15(9-18(13)22-10-14)25-11-12-3-6-16(20)17(21)7-12;1-2-24-19(23)14-7-13-3-4-17(9-18(13)22-10-14)25-11-12-5-15(20)8-16(21)6-12;1-2-25-19(22)15-9-14-6-7-17(10-18(14)20-11-15)26-12-13-4-3-5-16(8-13)21(23)24/h2*3-10H,2,11H2,1H3;3-10H,2,11H2,1H3;3-9H,2,10H2,1H3;2*3-10H,2,11H2,1H3;3-11H,2,12H2,1H3
InChIKeyRWIMFBQBTHUHMB-UHFFFAOYSA-N
XLogP31.92
TPSA382.08 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002546.78
LogP ≤ 531.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate (CID 162047098) is ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OCc3cc(F)c(F)c(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cc(F)cc(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cc(F)cc(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(C(F)(F)F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2c1.
What is the InChIKey of ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?
The InChIKey is RWIMFBQBTHUHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15F4NO3.C19H15ClFNO3.C19H14F3NO3.2C19H15F2NO3.C19H16N2O5/c1-2-27-19(26)14-8-13-4-5-15(9-18(13)25-10-14)28-11-12-3-6-17(21)16(7-12)20(22,23)24;1-2-27-19(26)14-7-13-3-4-17(9-18(13)25-10-14)28-11-12-5-15(20(22,23)24)8-16(21)6-12;1-2-24-19(23)14-8-13-4-5-15(9-18(13)22-10-14)25-11-12-3-6-17(21)16(20)7-12;1-2-25-19(24)13-7-12-3-4-14(8-17(12)23-9-13)26-10-11-5-15(20)18(22)16(21)6-11;1-2-24-19(23)14-8-13-4-5-15(9-18(13)22-10-14)25-11-12-3-6-16(20)17(21)7-12;1-2-24-19(23)14-7-13-3-4-17(9-18(13)22-10-14)25-11-12-5-15(20)8-16(21)6-12;1-2-25-19(22)15-9-14-6-7-17(10-18(14)20-11-15)26-12-13-4-3-5-16(8-13)21(23)24/h2*3-10H,2,11H2,1H3;3-10H,2,11H2,1H3;3-9H,2,10H2,1H3;2*3-10H,2,11H2,1H3;3-11H,2,12H2,1H3.
What are the key properties of ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?
ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate has a molecular weight of 2546.78 g/mol, XLogP of 31.92, 36 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;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-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 162047098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).