2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate

C40H55NO3 — CID 123785860

About 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate

2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate (PubChem CID 123785860) has the molecular formula C40H55NO3 and a molecular weight of 597.88 g/mol. Its IUPAC name is 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 123785860
• Molecular Formula: C40H55NO3
• Molecular Weight: 597.88 g/mol
• Exact Mass: 597.42
• IUPAC Name: 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCN(CC)CCOC(c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C40H55NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-39(42)43-34-32-41(5-2)33-35-44-40(37-28-22-21-23-29-37)38-30-26-25-27-36(38)3/h6-7,9-10,12-13,15-16,18-19,21-23,25-30,40H,4-5,8,11,14,17,20,24,31-35H2,1-3H3
• InChIKey: MVSYKWNOJNPQDI-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.88
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate (CID 123785860) is 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCN(CC)CCOC(c1ccccc1)c1ccccc1C.

What is the InChIKey of 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate?

The InChIKey is MVSYKWNOJNPQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-39(42)43-34-32-41(5-2)33-35-44-40(37-28-22-21-23-29-37)38-30-26-25-27-36(38)3/h6-7,9-10,12-13,15-16,18-19,21-23,25-30,40H,4-5,8,11,14,17,20,24,31-35H2,1-3H3.

What are the key properties of 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate?

2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate has a molecular weight of 597.88 g/mol, XLogP of 9.89, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123785860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).