1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate

C75H59Cl2F4N5O13 — CID 158845326

About 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate

1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate (PubChem CID 158845326) has the molecular formula C75H59Cl2F4N5O13 and a molecular weight of 1385.22 g/mol. Its IUPAC name is 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)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 Name: 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
• PubChem CID: 158845326
• Molecular Formula: C75H59Cl2F4N5O13
• Molecular Weight: 1385.22 g/mol
• Exact Mass: 1383.34
• IUPAC Name: 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate
• SMILES: CC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cc(F)c(F)c(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2c1
• InChI: InChI=1S/C19H15ClFNO3.C19H14F3NO3.C19H16N2O5.C18H14ClNO2/c1-2-24-19(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;1-2-25-19(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;1-12(21)15-8-14-5-6-17(9-18(14)20-10-15)22-11-13-3-2-4-16(19)7-13/h3-10H,2,11H2,1H3;3-9H,2,10H2,1H3;3-11H,2,12H2,1H3;2-10H,11H2,1H3
• InChIKey: SFGKXOGPHKAESB-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 227.59 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.22
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)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 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate (CID 158845326) is 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)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 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)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 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate is CC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cc(F)c(F)c(F)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3ccc(F)c(Cl)c3)ccc2c1.CCOC(=O)c1cnc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2c1.

What is the InChIKey of 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)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 SFGKXOGPHKAESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3.C19H14F3NO3.C19H16N2O5.C18H14ClNO2/c1-2-24-19(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;1-2-25-19(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;1-12(21)15-8-14-5-6-17(9-18(14)20-10-15)22-11-13-3-2-4-16(19)7-13/h3-10H,2,11H2,1H3;3-9H,2,10H2,1H3;3-11H,2,12H2,1H3;2-10H,11H2,1H3.

What are the key properties of 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3-nitrophenyl)methoxy]quinoline-3-carboxylate;ethyl 7-[(3,4,5-trifluorophenyl)methoxy]quinoline-3-carboxylate?

1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)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 1385.22 g/mol, XLogP of 17.76, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone;ethyl 7-[(3-chloro-4-fluorophenyl)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 158845326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).