ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate

C28H35FN4O3 — CID 134499433

About ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate

ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate (PubChem CID 134499433) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate
• PubChem CID: 134499433
• Molecular Formula: C28H35FN4O3
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.27
• IUPAC Name: ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(OC)c(F)c1)c1nc(CCCCc2ccc3c(n2)NCCC3)cn1C
• InChI: InChI=1S/C28H35FN4O3/c1-4-36-26(34)17-23(20-12-14-25(35-3)24(29)16-20)28-32-22(18-33(28)2)10-6-5-9-21-13-11-19-8-7-15-30-27(19)31-21/h11-14,16,18,23H,4-10,15,17H2,1-3H3,(H,30,31)
• InChIKey: BTMIXEFNZUUDNL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate?

The IUPAC name of ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate (CID 134499433) is ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate.

What is the SMILES notation for ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate?

The canonical SMILES for ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate is CCOC(=O)CC(c1ccc(OC)c(F)c1)c1nc(CCCCc2ccc3c(n2)NCCC3)cn1C.

What is the InChIKey of ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate?

The InChIKey is BTMIXEFNZUUDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-4-36-26(34)17-23(20-12-14-25(35-3)24(29)16-20)28-32-22(18-33(28)2)10-6-5-9-21-13-11-19-8-7-15-30-27(19)31-21/h11-14,16,18,23H,4-10,15,17H2,1-3H3,(H,30,31).

What are the key properties of ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate?

ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate has a molecular weight of 494.61 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate is sourced from PubChem (CID 134499433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).