1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea

C33H42F5N5O8 — CID 166478983

About 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea

1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea (PubChem CID 166478983) has the molecular formula C33H42F5N5O8 and a molecular weight of 731.72 g/mol. Its IUPAC name is 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea
• PubChem CID: 166478983
• Molecular Formula: C33H42F5N5O8
• Molecular Weight: 731.72 g/mol
• Exact Mass: 731.30
• IUPAC Name: 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea
• SMILES: N/N=C(\C=N\CCOCCOCCOCCOCCC(Oc1c(F)c(F)c(F)c(F)c1F)=C1CC1)CCCCNC(=O)Nc1ccc(O)c(O)c1
• InChI: InChI=1S/C33H42F5N5O8/c34-27-28(35)30(37)32(31(38)29(27)36)51-26(21-4-5-21)8-11-47-13-15-49-17-18-50-16-14-48-12-10-40-20-23(43-39)3-1-2-9-41-33(46)42-22-6-7-24(44)25(45)19-22/h6-7,19-20,44-45H,1-5,8-18,39H2,(H2,41,42,46)/b40-20+,43-23-
• InChIKey: AMPKPTVBNBPNND-BCZBGESLSA-N
• XLogP: 5.05
• TPSA: 178.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.72
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea?

The IUPAC name of 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea (CID 166478983) is 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea.

What is the SMILES notation for 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea?

The canonical SMILES for 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea is N/N=C(\C=N\CCOCCOCCOCCOCCC(Oc1c(F)c(F)c(F)c(F)c1F)=C1CC1)CCCCNC(=O)Nc1ccc(O)c(O)c1.

What is the InChIKey of 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea?

The InChIKey is AMPKPTVBNBPNND-BCZBGESLSA-N. The full InChI is InChI=1S/C33H42F5N5O8/c34-27-28(35)30(37)32(31(38)29(27)36)51-26(21-4-5-21)8-11-47-13-15-49-17-18-50-16-14-48-12-10-40-20-23(43-39)3-1-2-9-41-33(46)42-22-6-7-24(44)25(45)19-22/h6-7,19-20,44-45H,1-5,8-18,39H2,(H2,41,42,46)/b40-20+,43-23-.

What are the key properties of 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea?

1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea has a molecular weight of 731.72 g/mol, XLogP of 5.05, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea is sourced from PubChem (CID 166478983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).