ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate

C36H55F4N5O10 — CID 166478962

About ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate

ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate (PubChem CID 166478962) has the molecular formula C36H55F4N5O10 and a molecular weight of 793.85 g/mol. Its IUPAC name is ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate.

Molecular Properties

• Compound Name: ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate
• PubChem CID: 166478962
• Molecular Formula: C36H55F4N5O10
• Molecular Weight: 793.85 g/mol
• Exact Mass: 793.39
• IUPAC Name: ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate
• SMILES: CC.Cc1c(F)c(F)c(F)c(OC(=O)CCOCCCCC/N=C/C(COCCOCCOCCOCCNC(=O)CCN(C)C(=O)/C=C\C=O)=N\N)c1F
• InChI: InChI=1S/C34H49F4N5O10.C2H6/c1-25-30(35)32(37)33(38)34(31(25)36)53-29(47)9-15-48-14-5-3-4-10-40-23-26(42-39)24-52-22-21-51-20-19-50-18-17-49-16-11-41-27(45)8-12-43(2)28(46)7-6-13-44;1-2/h6-7,13,23H,3-5,8-12,14-22,24,39H2,1-2H3,(H,41,45);1-2H3/b7-6-,40-23+,42-26+
• InChIKey: RFRXSBPMAKHTOJ-ZHLQXFIVSA-N
• XLogP: 3.23
• TPSA: 189.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.85
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate?

The IUPAC name of ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate (CID 166478962) is ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate.

What is the SMILES notation for ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate?

The canonical SMILES for ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate is CC.Cc1c(F)c(F)c(F)c(OC(=O)CCOCCCCC/N=C/C(COCCOCCOCCOCCNC(=O)CCN(C)C(=O)/C=C\C=O)=N\N)c1F.

What is the InChIKey of ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate?

The InChIKey is RFRXSBPMAKHTOJ-ZHLQXFIVSA-N. The full InChI is InChI=1S/C34H49F4N5O10.C2H6/c1-25-30(35)32(37)33(38)34(31(25)36)53-29(47)9-15-48-14-5-3-4-10-40-23-26(42-39)24-52-22-21-51-20-19-50-18-17-49-16-11-41-27(45)8-12-43(2)28(46)7-6-13-44;1-2/h6-7,13,23H,3-5,8-12,14-22,24,39H2,1-2H3,(H,41,45);1-2H3/b7-6-,40-23+,42-26+;.

What are the key properties of ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate?

ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate has a molecular weight of 793.85 g/mol, XLogP of 3.23, 30 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate is sourced from PubChem (CID 166478962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).