4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid

C41H50N2O9 — CID 67337950

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

4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 67337950) has the molecular formula C41H50N2O9 and a molecular weight of 714.86 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid
• PubChem CID: 67337950
• Molecular Formula: C41H50N2O9
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.35
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid
• SMILES: CN1CCN(C(=O)c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(C3=COC=C(C4=CC=CCC4)O3)c2)CC1
• InChI: InChI=1S/C41H50N2O9/c1-42-19-21-43(22-20-42)41(48)33-25-32(38-29-49-28-37(52-38)31-12-6-4-7-13-31)26-34(27-33)50-23-8-3-2-5-11-30-14-9-15-36(35(30)17-18-40(46)47)51-24-10-16-39(44)45/h4,6,9,12,14-15,25-29H,2-3,5,7-8,10-11,13,16-24H2,1H3,(H,44,45)(H,46,47)
• InChIKey: JMLPLTMZPDZCBW-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid (CID 67337950) is 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid is CN1CCN(C(=O)c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(C3=COC=C(C4=CC=CCC4)O3)c2)CC1.

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

The InChIKey is JMLPLTMZPDZCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2O9/c1-42-19-21-43(22-20-42)41(48)33-25-32(38-29-49-28-37(52-38)31-12-6-4-7-13-31)26-34(27-33)50-23-8-3-2-5-11-30-14-9-15-36(35(30)17-18-40(46)47)51-24-10-16-39(44)45/h4,6,9,12,14-15,25-29H,2-3,5,7-8,10-11,13,16-24H2,1H3,(H,44,45)(H,46,47).

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

4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 714.86 g/mol, XLogP of 6.98, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-carboxyethyl)-3-[6-[3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(4-methylpiperazine-1-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 67337950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).