1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate

C79H71Br2FN16O17 — CID 157069894

About 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate

1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate (PubChem CID 157069894) has the molecular formula C79H71Br2FN16O17 and a molecular weight of 1695.34 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate.

Molecular Properties

• Compound Name: 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate
• PubChem CID: 157069894
• Molecular Formula: C79H71Br2FN16O17
• Molecular Weight: 1695.34 g/mol
• Exact Mass: 1692.35
• IUPAC Name: 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate
• SMILES: C=CC(=O)OC.COC(=O)/C=C/c1cc(-n2cnc(C)c2)cc([N+](=O)[O-])c1.COC(=O)CCc1cc(-n2cnc(C)c2)cc([N+](=O)[O-])c1.Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.Cc1cn(-c2cc(Br)cc([N+](=O)[O-])c2)cn1.O=[N+]([O-])c1cc(F)cc(Br)c1
• InChI: InChI=1S/C31H26N6O3.C14H15N3O4.C14H13N3O4.C10H8BrN3O2.C6H3BrFNO2.C4H6O2/c1-20-8-10-24(16-28(20)36-31-32-13-12-27(35-31)23-6-4-3-5-7-23)30(40)34-25-14-22(9-11-29(38)39)15-26(17-25)37-18-21(2)33-19-37;2*1-10-8-16(9-15-10)12-5-11(3-4-14(18)21-2)6-13(7-12)17(19)20;1-7-5-13(6-12-7)9-2-8(11)3-10(4-9)14(15)16;7-4-1-5(8)3-6(2-4)9(10)11;1-3-4(5)6-2/h3-19H,1-2H3,(H,34,40)(H,38,39)(H,32,35,36);5-9H,3-4H2,1-2H3;3-9H,1-2H3;2-6H,1H3;1-3H;3H,1H2,2H3/b11-9+;;4-3+
• InChIKey: ACHNWYZCGLEIEJ-ZKUQVJIFSA-N
• XLogP: 16.20
• TPSA: 426.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.34
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate?

The IUPAC name of 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate (CID 157069894) is 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate.

What is the SMILES notation for 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate?

The canonical SMILES for 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.COC(=O)/C=C/c1cc(-n2cnc(C)c2)cc([N+](=O)[O-])c1.COC(=O)CCc1cc(-n2cnc(C)c2)cc([N+](=O)[O-])c1.Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.Cc1cn(-c2cc(Br)cc([N+](=O)[O-])c2)cn1.O=[N+]([O-])c1cc(F)cc(Br)c1.

What is the InChIKey of 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate?

The InChIKey is ACHNWYZCGLEIEJ-ZKUQVJIFSA-N. The full InChI is InChI=1S/C31H26N6O3.C14H15N3O4.C14H13N3O4.C10H8BrN3O2.C6H3BrFNO2.C4H6O2/c1-20-8-10-24(16-28(20)36-31-32-13-12-27(35-31)23-6-4-3-5-7-23)30(40)34-25-14-22(9-11-29(38)39)15-26(17-25)37-18-21(2)33-19-37;2*1-10-8-16(9-15-10)12-5-11(3-4-14(18)21-2)6-13(7-12)17(19)20;1-7-5-13(6-12-7)9-2-8(11)3-10(4-9)14(15)16;7-4-1-5(8)3-6(2-4)9(10)11;1-3-4(5)6-2/h3-19H,1-2H3,(H,34,40)(H,38,39)(H,32,35,36);5-9H,3-4H2,1-2H3;3-9H,1-2H3;2-6H,1H3;1-3H;3H,1H2,2H3/b11-9+;;4-3+;;;.

What are the key properties of 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate?

1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate has a molecular weight of 1695.34 g/mol, XLogP of 16.20, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 157069894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).