4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid

C33H45NO6 — CID 59210725

About 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid

4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid (PubChem CID 59210725) has the molecular formula C33H45NO6 and a molecular weight of 551.72 g/mol. Its IUPAC name is 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
• PubChem CID: 59210725
• Molecular Formula: C33H45NO6
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.32
• IUPAC Name: 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
• SMILES: CC1CN(CCCCCOc2ccccc2/C=C/C(CCCCC(=O)O)Cc2ccc(C(=O)O)cc2)CC(C)O1
• InChI: InChI=1S/C33H45NO6/c1-25-23-34(24-26(2)40-25)20-8-3-9-21-39-31-12-6-5-11-29(31)17-14-27(10-4-7-13-32(35)36)22-28-15-18-30(19-16-28)33(37)38/h5-6,11-12,14-19,25-27H,3-4,7-10,13,20-24H2,1-2H3,(H,35,36)(H,37,38)/b17-14+
• InChIKey: SLXBAXSFQOGVBU-SAPNQHFASA-N
• XLogP: 6.56
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid (CID 59210725) is 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

What is the SMILES notation for 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The canonical SMILES for 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid is CC1CN(CCCCCOc2ccccc2/C=C/C(CCCCC(=O)O)Cc2ccc(C(=O)O)cc2)CC(C)O1.

What is the InChIKey of 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The InChIKey is SLXBAXSFQOGVBU-SAPNQHFASA-N. The full InChI is InChI=1S/C33H45NO6/c1-25-23-34(24-26(2)40-25)20-8-3-9-21-39-31-12-6-5-11-29(31)17-14-27(10-4-7-13-32(35)36)22-28-15-18-30(19-16-28)33(37)38/h5-6,11-12,14-19,25-27H,3-4,7-10,13,20-24H2,1-2H3,(H,35,36)(H,37,38)/b17-14+.

What are the key properties of 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid has a molecular weight of 551.72 g/mol, XLogP of 6.56, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid is sourced from PubChem (CID 59210725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).