2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol

C₁₃₃H₁₄₉BBrF₅N₁₄O₂₉ — CID 158424763

About 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol

2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol (PubChem CID 158424763) has the molecular formula C₁₃₃H₁₄₉BBrF₅N₁₄O₂₉ and a molecular weight of 2593.43 g/mol. Its IUPAC name is 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol.

Molecular Properties

• Compound Name: 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol
• PubChem CID: 158424763
• Molecular Formula: C₁₃₃H₁₄₉BBrF₅N₁₄O₂₉
• Molecular Weight: 2593.43 g/mol
• Exact Mass: 2590.98
• IUPAC Name: 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol
• SMILES: C=CCCc1ccc2cccnc2n1.CCOC(=O)/C=C/c1ncc(C)o1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1nc(/C=C/CCc2ccc3cccnc3n2)c(C)o1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1nc(Br)c(C)o1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1nc(CCCCc2ccc3c(n2)NCCC3)c(C)o1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1ncc(C)o1.CCOC(=O)c1ncc(C)o1.COc1ccc(B(O)O)cc1F.Cc1cnc(C=O)o1.Cc1cnc(CO)o1
• InChI: InChI=1S/C28H34FN3O4.C28H28FN3O4.C16H17BrFNO4.C16H18FNO4.C12H12N2.C9H11NO3.C7H8BFO3.C7H9NO3.C5H7NO2.C5H5NO2/c2*1-4-35-26(33)17-22(20-12-14-25(34-3)23(29)16-20)28-32-24(18(2)36-28)10-6-5-9-21-13-11-19-8-7-15-30-27(19)31-21;1-4-22-14(20)8-11(16-19-15(17)9(2)23-16)10-5-6-13(21-3)12(18)7-10;1-4-21-15(19)8-12(16-18-9-10(2)22-16)11-5-6-14(20-3)13(17)7-11;1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;1-3-12-9(11)5-4-8-10-6-7(2)13-8;1-12-7-3-2-5(8(10)11)4-6(7)9;1-3-10-7(9)6-8-4-5(2)11-6;2*1-4-2-6-5(3-7)8-4/h11-14,16,22H,4-10,15,17H2,1-3H3,(H,30,31);6-8,10-16,22H,4-5,9,17H2,1-3H3;5-7,11H,4,8H2,1-3H3;5-7,9,12H,4,8H2,1-3H3;2,4-5,7-9H,1,3,6H2;4-6H,3H2,1-2H3;2-4,10-11H,1H3;4H,3H2,1-2H3;2,7H,3H2,1H3;2-3H,1H3/b;10-6+;;;;5-4+
• InChIKey: HAXMOFBFYHFZRX-QJJFZDSNSA-N
• XLogP: 24.79
• TPSA: 566.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 45
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2593.43
LogP ≤ 5	24.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol?

The IUPAC name of 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol (CID 158424763) is 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol.

What is the SMILES notation for 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol?

The canonical SMILES for 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol is C=CCCc1ccc2cccnc2n1.CCOC(=O)/C=C/c1ncc(C)o1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1nc(/C=C/CCc2ccc3cccnc3n2)c(C)o1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1nc(Br)c(C)o1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1nc(CCCCc2ccc3c(n2)NCCC3)c(C)o1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1ncc(C)o1.CCOC(=O)c1ncc(C)o1.COc1ccc(B(O)O)cc1F.Cc1cnc(C=O)o1.Cc1cnc(CO)o1.

What is the InChIKey of 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol?

The InChIKey is HAXMOFBFYHFZRX-QJJFZDSNSA-N. The full InChI is InChI=1S/C28H34FN3O4.C28H28FN3O4.C16H17BrFNO4.C16H18FNO4.C12H12N2.C9H11NO3.C7H8BFO3.C7H9NO3.C5H7NO2.C5H5NO2/c2*1-4-35-26(33)17-22(20-12-14-25(34-3)23(29)16-20)28-32-24(18(2)36-28)10-6-5-9-21-13-11-19-8-7-15-30-27(19)31-21;1-4-22-14(20)8-11(16-19-15(17)9(2)23-16)10-5-6-13(21-3)12(18)7-10;1-4-21-15(19)8-12(16-18-9-10(2)22-16)11-5-6-14(20-3)13(17)7-11;1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;1-3-12-9(11)5-4-8-10-6-7(2)13-8;1-12-7-3-2-5(8(10)11)4-6(7)9;1-3-10-7(9)6-8-4-5(2)11-6;2*1-4-2-6-5(3-7)8-4/h11-14,16,22H,4-10,15,17H2,1-3H3,(H,30,31);6-8,10-16,22H,4-5,9,17H2,1-3H3;5-7,11H,4,8H2,1-3H3;5-7,9,12H,4,8H2,1-3H3;2,4-5,7-9H,1,3,6H2;4-6H,3H2,1-2H3;2-4,10-11H,1H3;4H,3H2,1-2H3;2,7H,3H2,1H3;2-3H,1H3/b;10-6+;;;;5-4+;;;;.

What are the key properties of 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol?

2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol has a molecular weight of 2593.43 g/mol, XLogP of 24.79, 45 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-1,8-naphthyridine;ethyl 3-(4-bromo-5-methyl-1,3-oxazol-2-yl)-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[(E)-4-(1,8-naphthyridin-2-yl)but-1-enyl]-1,3-oxazol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-(5-methyl-1,3-oxazol-2-yl)propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-oxazol-2-yl]propanoate;ethyl 5-methyl-1,3-oxazole-2-carboxylate;ethyl (E)-3-(5-methyl-1,3-oxazol-2-yl)prop-2-enoate;(3-fluoro-4-methoxyphenyl)boronic acid;5-methyl-1,3-oxazole-2-carbaldehyde;(5-methyl-1,3-oxazol-2-yl)methanol is sourced from PubChem (CID 158424763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158424763 — identifiers, structure, computed properties (public domain)

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