4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid

C38H45NO10 — CID 67339756

About 4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 67339756) has the molecular formula C38H45NO10 and a molecular weight of 675.77 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid
• PubChem CID: 67339756
• Molecular Formula: C38H45NO10
• Molecular Weight: 675.77 g/mol
• Exact Mass: 675.30
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(C(=O)N3CCOCC3)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)O
• InChI: InChI=1S/C38H45NO10/c40-36(41)10-6-18-47-33-9-5-8-27(32(33)12-14-37(42)43)7-3-1-2-4-17-46-31-24-29(28-11-13-34-35(26-28)49-22-21-48-34)23-30(25-31)38(44)39-15-19-45-20-16-39/h5,8-9,11,13,23-26H,1-4,6-7,10,12,14-22H2,(H,40,41)(H,42,43)
• InChIKey: MKNSXMBKZRUDKN-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.77
LogP ≤ 5	6.04
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid (CID 67339756) is 4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(C(=O)N3CCOCC3)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)O.

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

The InChIKey is MKNSXMBKZRUDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO10/c40-36(41)10-6-18-47-33-9-5-8-27(32(33)12-14-37(42)43)7-3-1-2-4-17-46-31-24-29(28-11-13-34-35(26-28)49-22-21-48-34)23-30(25-31)38(44)39-15-19-45-20-16-39/h5,8-9,11,13,23-26H,1-4,6-7,10,12,14-22H2,(H,40,41)(H,42,43).

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

4-[2-(2-carboxyethyl)-3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 675.77 g/mol, XLogP of 6.04, 18 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholine-4-carbonyl)phenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 67339756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).