4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid

C35H44N2O8 — CID 67338888

About 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 67338888) has the molecular formula C35H44N2O8 and a molecular weight of 620.74 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid
• PubChem CID: 67338888
• Molecular Formula: C35H44N2O8
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.31
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid
• SMILES: CN1CCN(C(=O)c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccoc3)c2)CC1
• InChI: InChI=1S/C35H44N2O8/c1-36-15-17-37(18-16-36)35(42)29-22-28(27-14-21-43-25-27)23-30(24-29)44-19-5-3-2-4-8-26-9-6-10-32(31(26)12-13-34(40)41)45-20-7-11-33(38)39/h6,9-10,14,21-25H,2-5,7-8,11-13,15-20H2,1H3,(H,38,39)(H,40,41)
• InChIKey: IFTXNGOAIXMINT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	5.78
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 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid (CID 67338888) is 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid is CN1CCN(C(=O)c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccoc3)c2)CC1.

What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid?

The InChIKey is IFTXNGOAIXMINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O8/c1-36-15-17-37(18-16-36)35(42)29-22-28(27-14-21-43-25-27)23-30(24-29)44-19-5-3-2-4-8-26-9-6-10-32(31(26)12-13-34(40)41)45-20-7-11-33(38)39/h6,9-10,14,21-25H,2-5,7-8,11-13,15-20H2,1H3,(H,38,39)(H,40,41).

What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid?

4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 620.74 g/mol, XLogP of 5.78, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-carboxyethyl)-3-[6-[3-(furan-3-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 67338888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).