(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C34H51F4NO12 — CID 155888868

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC1CCC=CCCC1)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C34H51F4NO12/c35-28-26-29(36)32(38)33(31(28)37)51-30(40)8-10-42-12-14-44-16-18-46-20-22-48-24-25-49-23-21-47-19-17-45-15-13-43-11-9-39-34(41)50-27-6-4-2-1-3-5-7-27/h1-2,26-27H,3-25H2,(H,39,41)
InChIKeyLVMKBSBHWYSGNU-UHFFFAOYSA-N
MW741.77 g/mol
LogP4.29
Rot. Bonds29

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155888868) has the molecular formula C34H51F4NO12 and a molecular weight of 741.77 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155888868
Molecular FormulaC34H51F4NO12
Molecular Weight741.77 g/mol
Exact Mass741.33
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC1CCC=CCCC1)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C34H51F4NO12/c35-28-26-29(36)32(38)33(31(28)37)51-30(40)8-10-42-12-14-44-16-18-46-20-22-48-24-25-49-23-21-47-19-17-45-15-13-43-11-9-39-34(41)50-27-6-4-2-1-3-5-7-27/h1-2,26-27H,3-25H2,(H,39,41)
InChIKeyLVMKBSBHWYSGNU-UHFFFAOYSA-N
XLogP4.29
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.77
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155888868) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC1CCC=CCCC1)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is LVMKBSBHWYSGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51F4NO12/c35-28-26-29(36)32(38)33(31(28)37)51-30(40)8-10-42-12-14-44-16-18-46-20-22-48-24-25-49-23-21-47-19-17-45-15-13-43-11-9-39-34(41)50-27-6-4-2-1-3-5-7-27/h1-2,26-27H,3-25H2,(H,39,41).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 741.77 g/mol, XLogP of 4.29, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155888868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).