methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate

C64H53BrF3N3O13 — CID 159064342

IUPACmethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate
SMILESCOC(=O)/C=C/c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)/C=C/c1cc(C(=O)OC)c(OC)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)c1cc(Br)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C23H20FNO5.C22H18FNO5.C19H15BrFNO3/c1-28-20(26)9-6-16-12-19(23(27)30-3)22(29-2)21-18(16)11-15(13-25-21)10-14-4-7-17(24)8-5-14;1-28-19(25)8-5-15-11-18(22(27)29-2)21(26)20-17(15)10-14(12-24-20)9-13-3-6-16(23)7-4-13;1-24-18-15(19(23)25-2)9-16(20)14-8-12(10-22-17(14)18)7-11-3-5-13(21)6-4-11/h4-9,11-13H,10H2,1-3H3;3-8,10-12,26H,9H2,1-2H3;3-6,8-10H,7H2,1-2H3/b9-6+;8-5+;
InChIKeyJYWDWOUZUUTLKT-GQCDPICSSA-N
MW1209.03 g/mol
LogP12.11
Rot. Bonds15

About methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate

methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate (PubChem CID 159064342) has the molecular formula C64H53BrF3N3O13 and a molecular weight of 1209.03 g/mol. Its IUPAC name is methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate
PubChem CID159064342
Molecular FormulaC64H53BrF3N3O13
Molecular Weight1209.03 g/mol
Exact Mass1207.27
IUPAC Namemethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate
SMILESCOC(=O)/C=C/c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)/C=C/c1cc(C(=O)OC)c(OC)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)c1cc(Br)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C23H20FNO5.C22H18FNO5.C19H15BrFNO3/c1-28-20(26)9-6-16-12-19(23(27)30-3)22(29-2)21-18(16)11-15(13-25-21)10-14-4-7-17(24)8-5-14;1-28-19(25)8-5-15-11-18(22(27)29-2)21(26)20-17(15)10-14(12-24-20)9-13-3-6-16(23)7-4-13;1-24-18-15(19(23)25-2)9-16(20)14-8-12(10-22-17(14)18)7-11-3-5-13(21)6-4-11/h4-9,11-13H,10H2,1-3H3;3-8,10-12,26H,9H2,1-2H3;3-6,8-10H,7H2,1-2H3/b9-6+;8-5+;
InChIKeyJYWDWOUZUUTLKT-GQCDPICSSA-N
XLogP12.11
TPSA208.86 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.03
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate with MolForge

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Related Compounds

5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxy-N-methylquinoline-7-carboxamide
CID 71056445
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylic acid
CID 58763105
ethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 58762890
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 142873059
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837
5,7-dibromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol
CID 58763099
(E)-4-[3-[(4-fluorophenyl)methyl]-8-methoxy-7-methylperoxyquinolin-5-yl]but-3-en-2-one
CID 142873053
[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate
CID 58762964

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate?
The IUPAC name of methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate (CID 159064342) is methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate is COC(=O)/C=C/c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)/C=C/c1cc(C(=O)OC)c(OC)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)c1cc(Br)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate?
The InChIKey is JYWDWOUZUUTLKT-GQCDPICSSA-N. The full InChI is InChI=1S/C23H20FNO5.C22H18FNO5.C19H15BrFNO3/c1-28-20(26)9-6-16-12-19(23(27)30-3)22(29-2)21-18(16)11-15(13-25-21)10-14-4-7-17(24)8-5-14;1-28-19(25)8-5-15-11-18(22(27)29-2)21(26)20-17(15)10-14(12-24-20)9-13-3-6-16(23)7-4-13;1-24-18-15(19(23)25-2)9-16(20)14-8-12(10-22-17(14)18)7-11-3-5-13(21)6-4-11/h4-9,11-13H,10H2,1-3H3;3-8,10-12,26H,9H2,1-2H3;3-6,8-10H,7H2,1-2H3/b9-6+;8-5+;.
What are the key properties of methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate?
methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate has a molecular weight of 1209.03 g/mol, XLogP of 12.11, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoline-7-carboxylate is sourced from PubChem (CID 159064342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).