[5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate

C32H46N2O5 — CID 155238787

About [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate

[5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate (PubChem CID 155238787) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate
• PubChem CID: 155238787
• Molecular Formula: C32H46N2O5
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.34
• IUPAC Name: [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate
• SMILES: CCc1ccncc1-c1cc2ccc(OCC(CO)CCCCOC(=O)C(CC(C)(C)C)C(C)(C)N)cc2o1
• InChI: InChI=1S/C32H46N2O5/c1-7-23-13-14-34-19-26(23)29-16-24-11-12-25(17-28(24)39-29)38-21-22(20-35)10-8-9-15-37-30(36)27(32(5,6)33)18-31(2,3)4/h11-14,16-17,19,22,27,35H,7-10,15,18,20-21,33H2,1-6H3
• InChIKey: BZDMOFUHXZWDGF-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 107.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
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 [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate?

The IUPAC name of [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate (CID 155238787) is [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate.

What is the SMILES notation for [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate?

The canonical SMILES for [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate is CCc1ccncc1-c1cc2ccc(OCC(CO)CCCCOC(=O)C(CC(C)(C)C)C(C)(C)N)cc2o1.

What is the InChIKey of [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate?

The InChIKey is BZDMOFUHXZWDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O5/c1-7-23-13-14-34-19-26(23)29-16-24-11-12-25(17-28(24)39-29)38-21-22(20-35)10-8-9-15-37-30(36)27(32(5,6)33)18-31(2,3)4/h11-14,16-17,19,22,27,35H,7-10,15,18,20-21,33H2,1-6H3.

What are the key properties of [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate?

[5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate has a molecular weight of 538.73 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate is sourced from PubChem (CID 155238787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).