5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate

C100H82Br6F4N6O16 — CID 158568491

IUPAC5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate
SMILESCCOC(=O)c1cc(Br)c2cc(Br)cnc2c1OC.CCOC(=O)c1cc(Br)c2cccnc2c1OC.CCOC(=O)c1cc(Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COc1c(Br)cc(Br)c2cccnc12.COc1c(C(=O)O)cc(Br)c2cccnc12
InChIInChI=1S/C27H23F2NO3.C26H21F2NO3.C13H11Br2NO3.C13H12BrNO3.C11H8BrNO3.C10H7Br2NO/c1-3-33-27(31)24-15-20(13-18-6-10-22(29)11-7-18)23-14-19(16-30-25(23)26(24)32-2)12-17-4-8-21(28)9-5-17;1-2-32-26(31)23-14-19(12-17-5-9-21(28)10-6-17)22-13-18(15-29-24(22)25(23)30)11-16-3-7-20(27)8-4-16;1-3-19-13(17)9-5-10(15)8-4-7(14)6-16-11(8)12(9)18-2;1-3-18-13(16)9-7-10(14)8-5-4-6-15-11(8)12(9)17-2;1-16-10-7(11(14)15)5-8(12)6-3-2-4-13-9(6)10;1-14-10-8(12)5-7(11)6-3-2-4-13-9(6)10/h4-11,14-16H,3,12-13H2,1-2H3;3-10,13-15,30H,2,11-12H2,1H3;4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);2-5H,1H3
InChIKeyHRTZYDOZWNBNCC-UHFFFAOYSA-N
MW2179.20 g/mol
LogP25.06
Rot. Bonds22

About 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate

5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate (PubChem CID 158568491) has the molecular formula C100H82Br6F4N6O16 and a molecular weight of 2179.20 g/mol. Its IUPAC name is 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate.

Molecular Properties

Compound Name5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate
PubChem CID158568491
Molecular FormulaC100H82Br6F4N6O16
Molecular Weight2179.20 g/mol
Exact Mass2172.08
IUPAC Name5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate
SMILESCCOC(=O)c1cc(Br)c2cc(Br)cnc2c1OC.CCOC(=O)c1cc(Br)c2cccnc2c1OC.CCOC(=O)c1cc(Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COc1c(Br)cc(Br)c2cccnc12.COc1c(C(=O)O)cc(Br)c2cccnc12
InChIInChI=1S/C27H23F2NO3.C26H21F2NO3.C13H11Br2NO3.C13H12BrNO3.C11H8BrNO3.C10H7Br2NO/c1-3-33-27(31)24-15-20(13-18-6-10-22(29)11-7-18)23-14-19(16-30-25(23)26(24)32-2)12-17-4-8-21(28)9-5-17;1-2-32-26(31)23-14-19(12-17-5-9-21(28)10-6-17)22-13-18(15-29-24(22)25(23)30)11-16-3-7-20(27)8-4-16;1-3-19-13(17)9-5-10(15)8-4-7(14)6-16-11(8)12(9)18-2;1-3-18-13(16)9-7-10(14)8-5-4-6-15-11(8)12(9)17-2;1-16-10-7(11(14)15)5-8(12)6-3-2-4-13-9(6)10;1-14-10-8(12)5-7(11)6-3-2-4-13-9(6)10/h4-11,14-16H,3,12-13H2,1-2H3;3-10,13-15,30H,2,11-12H2,1H3;4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);2-5H,1H3
InChIKeyHRTZYDOZWNBNCC-UHFFFAOYSA-N
XLogP25.06
TPSA286.22 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.20
LogP ≤ 525.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate?
The IUPAC name of 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate (CID 158568491) is 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate.
What is the SMILES notation for 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate?
The canonical SMILES for 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate is CCOC(=O)c1cc(Br)c2cc(Br)cnc2c1OC.CCOC(=O)c1cc(Br)c2cccnc2c1OC.CCOC(=O)c1cc(Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1O.CCOC(=O)c1cc(Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COc1c(Br)cc(Br)c2cccnc12.COc1c(C(=O)O)cc(Br)c2cccnc12.
What is the InChIKey of 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate?
The InChIKey is HRTZYDOZWNBNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO3.C26H21F2NO3.C13H11Br2NO3.C13H12BrNO3.C11H8BrNO3.C10H7Br2NO/c1-3-33-27(31)24-15-20(13-18-6-10-22(29)11-7-18)23-14-19(16-30-25(23)26(24)32-2)12-17-4-8-21(28)9-5-17;1-2-32-26(31)23-14-19(12-17-5-9-21(28)10-6-17)22-13-18(15-29-24(22)25(23)30)11-16-3-7-20(27)8-4-16;1-3-19-13(17)9-5-10(15)8-4-7(14)6-16-11(8)12(9)18-2;1-3-18-13(16)9-7-10(14)8-5-4-6-15-11(8)12(9)17-2;1-16-10-7(11(14)15)5-8(12)6-3-2-4-13-9(6)10;1-14-10-8(12)5-7(11)6-3-2-4-13-9(6)10/h4-11,14-16H,3,12-13H2,1-2H3;3-10,13-15,30H,2,11-12H2,1H3;4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);2-5H,1H3.
What are the key properties of 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate?
5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate has a molecular weight of 2179.20 g/mol, XLogP of 25.06, 22 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate is sourced from PubChem (CID 158568491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).