3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate

C116H110F5N5O25 — CID 157458350

IUPAC3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate
SMILESCCOC(=O)c1cc(/C=C/C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC.CCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.CCOC(=O)c1cc(CCC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(CCC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C24H24FNO5.C24H22FNO5.2C23H22FNO5.C22H20FNO5/c2*1-4-31-24(28)20-13-17(7-10-21(27)29-2)19-12-16(14-26-22(19)23(20)30-3)11-15-5-8-18(25)9-6-15;1-3-30-23(28)19-12-16(6-9-20(26)29-2)18-11-15(13-25-21(18)22(19)27)10-14-4-7-17(24)8-5-14;1-3-30-23(28)19-12-16(6-9-20(26)27)18-11-15(13-25-21(18)22(19)29-2)10-14-4-7-17(24)8-5-14;1-2-29-22(28)18-11-15(5-8-19(25)26)17-10-14(12-24-20(17)21(18)27)9-13-3-6-16(23)7-4-13/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3;5-10,12-14H,4,11H2,1-3H3;4-5,7-8,11-13,27H,3,6,9-10H2,1-2H3;4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H,26,27);3-4,6-7,10-12,27H,2,5,8-9H2,1H3,(H,25,26)/b;10-7+;;;
InChIKeyBTPZLZKZQFPYOW-TZPSHCHUSA-N
MW2069.16 g/mol
LogP20.58
Rot. Bonds37

About 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate

3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate (PubChem CID 157458350) has the molecular formula C116H110F5N5O25 and a molecular weight of 2069.16 g/mol. Its IUPAC name is 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate.

Molecular Properties

Compound Name3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate
PubChem CID157458350
Molecular FormulaC116H110F5N5O25
Molecular Weight2069.16 g/mol
Exact Mass2067.74
IUPAC Name3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate
SMILESCCOC(=O)c1cc(/C=C/C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC.CCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.CCOC(=O)c1cc(CCC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(CCC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C24H24FNO5.C24H22FNO5.2C23H22FNO5.C22H20FNO5/c2*1-4-31-24(28)20-13-17(7-10-21(27)29-2)19-12-16(14-26-22(19)23(20)30-3)11-15-5-8-18(25)9-6-15;1-3-30-23(28)19-12-16(6-9-20(26)29-2)18-11-15(13-25-21(18)22(19)27)10-14-4-7-17(24)8-5-14;1-3-30-23(28)19-12-16(6-9-20(26)27)18-11-15(13-25-21(18)22(19)29-2)10-14-4-7-17(24)8-5-14;1-2-29-22(28)18-11-15(5-8-19(25)26)17-10-14(12-24-20(17)21(18)27)9-13-3-6-16(23)7-4-13/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3;5-10,12-14H,4,11H2,1-3H3;4-5,7-8,11-13,27H,3,6,9-10H2,1-2H3;4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H,26,27);3-4,6-7,10-12,27H,2,5,8-9H2,1H3,(H,25,26)/b;10-7+;;;
InChIKeyBTPZLZKZQFPYOW-TZPSHCHUSA-N
XLogP20.58
TPSA417.60 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.16
LogP ≤ 520.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate with MolForge

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Related Compounds

8-Quinolinolium 3'-hydroxy-2'-naphthoate, copper (II) chelate
CID 114125
Methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(hydroxymethyl)quinoline-7-carboxylate
CID 9862807
Methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate
CID 23075548
Dimethyl 3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5,7-dicarboxylate
CID 23075551
Methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate
CID 57684997
Methyl 3-[(4-fluorophenyl)methyl]-5-[[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methoxycarbonylquinolin-5-yl]methyl]-8-hydroxyquinoline-7-carboxylate
CID 57685009
7-(1-Acetylpiperidin-4-yl)oxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carboxylic acid
CID 57685026
7-(4-Fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886
Ethyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 58762898
Ethyl 5-cyano-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 58762906
Ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxoprop-1-enyl)quinoline-7-carboxylate
CID 58762928
7-Ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762944

Frequently Asked Questions

What is the IUPAC name of 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate?
The IUPAC name of 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate (CID 157458350) is 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate.
What is the SMILES notation for 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate?
The canonical SMILES for 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate is CCOC(=O)c1cc(/C=C/C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC.CCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.CCOC(=O)c1cc(CCC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(CCC(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate?
The InChIKey is BTPZLZKZQFPYOW-TZPSHCHUSA-N. The full InChI is InChI=1S/C24H24FNO5.C24H22FNO5.2C23H22FNO5.C22H20FNO5/c2*1-4-31-24(28)20-13-17(7-10-21(27)29-2)19-12-16(14-26-22(19)23(20)30-3)11-15-5-8-18(25)9-6-15;1-3-30-23(28)19-12-16(6-9-20(26)29-2)18-11-15(13-25-21(18)22(19)27)10-14-4-7-17(24)8-5-14;1-3-30-23(28)19-12-16(6-9-20(26)27)18-11-15(13-25-21(18)22(19)29-2)10-14-4-7-17(24)8-5-14;1-2-29-22(28)18-11-15(5-8-19(25)26)17-10-14(12-24-20(17)21(18)27)9-13-3-6-16(23)7-4-13/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3;5-10,12-14H,4,11H2,1-3H3;4-5,7-8,11-13,27H,3,6,9-10H2,1-2H3;4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H,26,27);3-4,6-7,10-12,27H,2,5,8-9H2,1H3,(H,25,26)/b;10-7+;;;.
What are the key properties of 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate?
3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate has a molecular weight of 2069.16 g/mol, XLogP of 20.58, 37 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-5-yl]propanoic acid;ethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;ethyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-(3-methoxy-3-oxopropyl)quinoline-7-carboxylate is sourced from PubChem (CID 157458350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).