(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C31H40F5N5O8 — CID 166478997

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 166478997) has the molecular formula C31H40F5N5O8 and a molecular weight of 705.68 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 166478997
• Molecular Formula: C31H40F5N5O8
• Molecular Weight: 705.68 g/mol
• Exact Mass: 705.28
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1cc(NC(=O)NCCCCC(/C=N/CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)=N/N)ccc1O
• InChI: InChI=1S/C31H40F5N5O8/c1-20-18-21(5-6-23(20)42)40-31(44)39-8-3-2-4-22(41-37)19-38-9-11-46-13-15-48-17-16-47-14-12-45-10-7-24(43)49-30-28(35)26(33)25(32)27(34)29(30)36/h5-6,18-19,42H,2-4,7-17,37H2,1H3,(H2,39,40,44)/b38-19+,41-22-
• InChIKey: HMACBFMLGIAGRB-LVSDGVKLSA-N
• XLogP: 4.14
• TPSA: 175.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 166478997) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1cc(NC(=O)NCCCCC(/C=N/CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)=N/N)ccc1O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is HMACBFMLGIAGRB-LVSDGVKLSA-N. The full InChI is InChI=1S/C31H40F5N5O8/c1-20-18-21(5-6-23(20)42)40-31(44)39-8-3-2-4-22(41-37)19-38-9-11-46-13-15-48-17-16-47-14-12-45-10-7-24(43)49-30-28(35)26(33)25(32)27(34)29(30)36/h5-6,18-19,42H,2-4,7-17,37H2,1H3,(H2,39,40,44)/b38-19+,41-22-.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 705.68 g/mol, XLogP of 4.14, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 166478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).