(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate

C24H31F5N2O7S — CID 123321845

About (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate (PubChem CID 123321845) has the molecular formula C24H31F5N2O7S and a molecular weight of 586.58 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
• PubChem CID: 123321845
• Molecular Formula: C24H31F5N2O7S
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.18
• IUPAC Name: (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
• SMILES: CCCCSc1cc(O)n(CCC(=O)NCCOCCOCCC(=O)OC2=C(F)C(F)C(F)C(F)=C2F)c1O
• InChI: InChI=1S/C24H31F5N2O7S/c1-2-3-12-39-14-13-16(33)31(24(14)35)7-4-15(32)30-6-9-37-11-10-36-8-5-17(34)38-23-21(28)19(26)18(25)20(27)22(23)29/h13,18-19,33,35H,2-12H2,1H3,(H,30,32)
• InChIKey: VZJREXLHCUPGCV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 119.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate (CID 123321845) is (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate is CCCCSc1cc(O)n(CCC(=O)NCCOCCOCCC(=O)OC2=C(F)C(F)C(F)C(F)=C2F)c1O.

What is the InChIKey of (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?

The InChIKey is VZJREXLHCUPGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F5N2O7S/c1-2-3-12-39-14-13-16(33)31(24(14)35)7-4-15(32)30-6-9-37-11-10-36-8-5-17(34)38-23-21(28)19(26)18(25)20(27)22(23)29/h13,18-19,33,35H,2-12H2,1H3,(H,30,32).

What are the key properties of (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate has a molecular weight of 586.58 g/mol, XLogP of 4.29, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 123321845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).