(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate

C39H42F10N2O11 — CID 174359426

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate
SMILESO=C(COC1CCCCCC2C=C21)NCCOCCOCCC(=O)NC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C39H42F10N2O11/c40-28-30(42)34(46)38(35(47)31(28)43)61-26(54)7-11-58-17-21(18-59-12-8-27(55)62-39-36(48)32(44)29(41)33(45)37(39)49)51-24(52)6-10-56-14-15-57-13-9-50-25(53)19-60-23-5-3-1-2-4-20-16-22(20)23/h16,20-21,23H,1-15,17-19H2,(H,50,53)(H,51,52)
InChIKeyJLPUASFNBDIZET-UHFFFAOYSA-N
MW904.75 g/mol
LogP5.33
Rot. Bonds25

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate (PubChem CID 174359426) has the molecular formula C39H42F10N2O11 and a molecular weight of 904.75 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate
PubChem CID174359426
Molecular FormulaC39H42F10N2O11
Molecular Weight904.75 g/mol
Exact Mass904.26
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate
SMILESO=C(COC1CCCCCC2C=C21)NCCOCCOCCC(=O)NC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C39H42F10N2O11/c40-28-30(42)34(46)38(35(47)31(28)43)61-26(54)7-11-58-17-21(18-59-12-8-27(55)62-39-36(48)32(44)29(41)33(45)37(39)49)51-24(52)6-10-56-14-15-57-13-9-50-25(53)19-60-23-5-3-1-2-4-20-16-22(20)23/h16,20-21,23H,1-15,17-19H2,(H,50,53)(H,51,52)
InChIKeyJLPUASFNBDIZET-UHFFFAOYSA-N
XLogP5.33
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.75
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate (CID 174359426) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate is O=C(COC1CCCCCC2C=C21)NCCOCCOCCC(=O)NC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate?
The InChIKey is JLPUASFNBDIZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F10N2O11/c40-28-30(42)34(46)38(35(47)31(28)43)61-26(54)7-11-58-17-21(18-59-12-8-27(55)62-39-36(48)32(44)29(41)33(45)37(39)49)51-24(52)6-10-56-14-15-57-13-9-50-25(53)19-60-23-5-3-1-2-4-20-16-22(20)23/h16,20-21,23H,1-15,17-19H2,(H,50,53)(H,51,52).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate has a molecular weight of 904.75 g/mol, XLogP of 5.33, 25 rotatable bonds, 2 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-[3-[2-[2-[[2-(2-bicyclo[6.1.0]non-1(9)-enyloxy)acetyl]amino]ethoxy]ethoxy]propanoylamino]-3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]propoxy]propanoate is sourced from PubChem (CID 174359426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).