3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid

C26H25FN4O3 — CID 134498620

About 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid

3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid (PubChem CID 134498620) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid
• PubChem CID: 134498620
• Molecular Formula: C26H25FN4O3
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.19
• IUPAC Name: 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid
• SMILES: COc1ccc(C(CC(=O)O)c2nc(C=CCCc3ccc4cccnc4n3)cn2C)cc1F
• InChI: InChI=1S/C26H25FN4O3/c1-31-16-20(8-4-3-7-19-11-9-17-6-5-13-28-25(17)29-19)30-26(31)21(15-24(32)33)18-10-12-23(34-2)22(27)14-18/h4-6,8-14,16,21H,3,7,15H2,1-2H3,(H,32,33)
• InChIKey: FEZRZEHJZADIMO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid?

The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid (CID 134498620) is 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid.

What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid?

The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid is COc1ccc(C(CC(=O)O)c2nc(C=CCCc3ccc4cccnc4n3)cn2C)cc1F.

What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid?

The InChIKey is FEZRZEHJZADIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-31-16-20(8-4-3-7-19-11-9-17-6-5-13-28-25(17)29-19)30-26(31)21(15-24(32)33)18-10-12-23(34-2)22(27)14-18/h4-6,8-14,16,21H,3,7,15H2,1-2H3,(H,32,33).

What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid?

3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid has a molecular weight of 460.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(1,8-naphthyridin-2-yl)but-1-enyl]imidazol-2-yl]propanoic acid is sourced from PubChem (CID 134498620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).