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

C41H45NO8 — CID 90997618

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

4-[2-(2-carboxyethyl)-3-[6-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 90997618) has the molecular formula C41H45NO8 and a molecular weight of 679.81 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid
• PubChem CID: 90997618
• Molecular Formula: C41H45NO8
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.31
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(C3=COC=C(CC4=CC=CCC4)O3)cc(-c3ccncc3)c2)c1CCC(=O)O
• InChI: InChI=1S/C41H45NO8/c43-40(44)15-9-23-49-38-14-8-13-32(37(38)16-17-41(45)46)12-6-1-2-7-22-48-35-26-33(31-18-20-42-21-19-31)25-34(27-35)39-29-47-28-36(50-39)24-30-10-4-3-5-11-30/h3-4,8,10,13-14,18-21,25-29H,1-2,5-7,9,11-12,15-17,22-24H2,(H,43,44)(H,45,46)
• InChIKey: OXSYAPVEHAEOCY-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 124.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	9.04
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-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid (CID 90997618) is 4-[2-(2-carboxyethyl)-3-[6-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(C3=COC=C(CC4=CC=CCC4)O3)cc(-c3ccncc3)c2)c1CCC(=O)O.

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

The InChIKey is OXSYAPVEHAEOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45NO8/c43-40(44)15-9-23-49-38-14-8-13-32(37(38)16-17-41(45)46)12-6-1-2-7-22-48-35-26-33(31-18-20-42-21-19-31)25-34(27-35)39-29-47-28-36(50-39)24-30-10-4-3-5-11-30/h3-4,8,10,13-14,18-21,25-29H,1-2,5-7,9,11-12,15-17,22-24H2,(H,43,44)(H,45,46).

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

4-[2-(2-carboxyethyl)-3-[6-[3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 679.81 g/mol, XLogP of 9.04, 20 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-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 90997618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).