(2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate

C22H29F5N4O10 — CID 174034286

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate (PubChem CID 174034286) has the molecular formula C22H29F5N4O10 and a molecular weight of 604.48 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate
• PubChem CID: 174034286
• Molecular Formula: C22H29F5N4O10
• Molecular Weight: 604.48 g/mol
• Exact Mass: 604.18
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate
• SMILES: NN=C(/C=N/CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCO[C@H]1OC(CCN(O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C22H29F5N4O10/c23-13-14(24)16(26)21(17(27)15(13)25)41-12(32)3-6-38-8-4-29-9-10(30-28)2-7-39-22-20(35)19(34)18(33)11(40-22)1-5-31(36)37/h9,11,18-20,22,33-37H,1-8,28H2/b29-9+,30-10?/t11?,18-,19?,20?,22+/m1/s1
• InChIKey: XJFUWCALAGLONN-JXNDOCSASA-N
• XLogP: -0.24
• TPSA: 209.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.48
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate (CID 174034286) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate is NN=C(/C=N/CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCO[C@H]1OC(CCN(O)O)[C@@H](O)C(O)C1O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate?

The InChIKey is XJFUWCALAGLONN-JXNDOCSASA-N. The full InChI is InChI=1S/C22H29F5N4O10/c23-13-14(24)16(26)21(17(27)15(13)25)41-12(32)3-6-38-8-4-29-9-10(30-28)2-7-39-22-20(35)19(34)18(33)11(40-22)1-5-31(36)37/h9,11,18-20,22,33-37H,1-8,28H2/b29-9+,30-10?/t11?,18-,19?,20?,22+/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate has a molecular weight of 604.48 g/mol, XLogP of -0.24, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate is sourced from PubChem (CID 174034286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).