[3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea

C43H65F4N6O13P — CID 166479416

About [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea

[3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea (PubChem CID 166479416) has the molecular formula C43H65F4N6O13P and a molecular weight of 980.99 g/mol. Its IUPAC name is [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea.

Molecular Properties

• Compound Name: [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea
• PubChem CID: 166479416
• Molecular Formula: C43H65F4N6O13P
• Molecular Weight: 980.99 g/mol
• Exact Mass: 980.43
• IUPAC Name: [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea
• SMILES: CCCOCCOCCOCCOCC/N=C/C(CCCCNC(=O)Nc1ccc(O[C@H]2OC(CCN(O)O)[C@@H](O)C(O)C2O)cc1C)=N\N.Fc1c(F)c(P)c(F)c(OC=C2CCC2)c1F
• InChI: InChI=1S/C32H56N6O12.C11H9F4OP/c1-3-13-45-15-17-47-19-20-48-18-16-46-14-11-34-22-24(37-33)6-4-5-10-35-32(42)36-26-8-7-25(21-23(26)2)49-31-30(41)29(40)28(39)27(50-31)9-12-38(43)44;12-6-7(13)10(9(15)11(17)8(6)14)16-4-5-2-1-3-5/h7-8,21-22,27-31,39-41,43-44H,3-6,9-20,33H2,1-2H3,(H2,35,36,42);4H,1-3,17H2/b34-22+,37-24-;/t27?,28-,29?,30?,31+;/m1./s1
• InChIKey: BUVKAZXOBWHSDF-DGAJAQHNSA-N
• XLogP: 4.00
• TPSA: 260.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.99
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea?

The IUPAC name of [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea (CID 166479416) is [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea.

What is the SMILES notation for [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea?

The canonical SMILES for [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea is CCCOCCOCCOCCOCC/N=C/C(CCCCNC(=O)Nc1ccc(O[C@H]2OC(CCN(O)O)[C@@H](O)C(O)C2O)cc1C)=N\N.Fc1c(F)c(P)c(F)c(OC=C2CCC2)c1F.

What is the InChIKey of [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea?

The InChIKey is BUVKAZXOBWHSDF-DGAJAQHNSA-N. The full InChI is InChI=1S/C32H56N6O12.C11H9F4OP/c1-3-13-45-15-17-47-19-20-48-18-16-46-14-11-34-22-24(37-33)6-4-5-10-35-32(42)36-26-8-7-25(21-23(26)2)49-31-30(41)29(40)28(39)27(50-31)9-12-38(43)44;12-6-7(13)10(9(15)11(17)8(6)14)16-4-5-2-1-3-5/h7-8,21-22,27-31,39-41,43-44H,3-6,9-20,33H2,1-2H3,(H2,35,36,42);4H,1-3,17H2/b34-22+,37-24-;/t27?,28-,29?,30?,31+;/m1./s1.

What are the key properties of [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea?

[3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea has a molecular weight of 980.99 g/mol, XLogP of 4.00, 28 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(cyclobutylidenemethoxy)-2,4,5,6-tetrafluorophenyl]phosphane;1-[4-[(2R,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylphenyl]-3-[(5Z)-5-hydrazinylidene-6-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylimino]hexyl]urea is sourced from PubChem (CID 166479416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).