4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid

C27H32N2O5 — CID 68511428

About 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid

4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid (PubChem CID 68511428) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid
• PubChem CID: 68511428
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid
• SMILES: COCCOc1ccc(-c2cc(C(Nc3ccc(C(=O)O)cc3)C3CCCCC3)c(C)o2)cn1
• InChI: InChI=1S/C27H32N2O5/c1-18-23(16-24(34-18)21-10-13-25(28-17-21)33-15-14-32-2)26(19-6-4-3-5-7-19)29-22-11-8-20(9-12-22)27(30)31/h8-13,16-17,19,26,29H,3-7,14-15H2,1-2H3,(H,30,31)
• InChIKey: SVFNDJYPZSIVGU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid?

The IUPAC name of 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid (CID 68511428) is 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid.

What is the SMILES notation for 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid?

The canonical SMILES for 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid is COCCOc1ccc(-c2cc(C(Nc3ccc(C(=O)O)cc3)C3CCCCC3)c(C)o2)cn1.

What is the InChIKey of 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid?

The InChIKey is SVFNDJYPZSIVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-18-23(16-24(34-18)21-10-13-25(28-17-21)33-15-14-32-2)26(19-6-4-3-5-7-19)29-22-11-8-20(9-12-22)27(30)31/h8-13,16-17,19,26,29H,3-7,14-15H2,1-2H3,(H,30,31).

What are the key properties of 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid?

4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid has a molecular weight of 464.56 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[cyclohexyl-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylfuran-3-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68511428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).