(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C20H28F5N3O7 — CID 176973015

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESN/C(=C\N(N)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CO
InChIInChI=1S/C20H28F5N3O7/c21-15-16(22)18(24)20(19(25)17(15)23)35-14(30)1-3-31-5-7-33-9-10-34-8-6-32-4-2-28(27)11-13(26)12-29/h11,29H,1-10,12,26-27H2/b13-11-
InChIKeyNDAGPGNFNUAZOT-QBFSEMIESA-N
MW517.45 g/mol
LogP0.71
Rot. Bonds18

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176973015) has the molecular formula C20H28F5N3O7 and a molecular weight of 517.45 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176973015
Molecular FormulaC20H28F5N3O7
Molecular Weight517.45 g/mol
Exact Mass517.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESN/C(=C\N(N)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CO
InChIInChI=1S/C20H28F5N3O7/c21-15-16(22)18(24)20(19(25)17(15)23)35-14(30)1-3-31-5-7-33-9-10-34-8-6-32-4-2-28(27)11-13(26)12-29/h11,29H,1-10,12,26-27H2/b13-11-
InChIKeyNDAGPGNFNUAZOT-QBFSEMIESA-N
XLogP0.71
TPSA138.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176973015) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is N/C(=C\N(N)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CO.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is NDAGPGNFNUAZOT-QBFSEMIESA-N. The full InChI is InChI=1S/C20H28F5N3O7/c21-15-16(22)18(24)20(19(25)17(15)23)35-14(30)1-3-31-5-7-33-9-10-34-8-6-32-4-2-28(27)11-13(26)12-29/h11,29H,1-10,12,26-27H2/b13-11-.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 517.45 g/mol, XLogP of 0.71, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176973015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).