(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate

C23H24F5NO5 — CID 14938942

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate
SMILESCCOC(CNC(=O)CC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1)OCC
InChIInChI=1S/C23H24F5NO5/c1-3-32-17(33-4-2)12-29-15(30)10-14(13-8-6-5-7-9-13)11-16(31)34-23-21(27)19(25)18(24)20(26)22(23)28/h5-9,14,17H,3-4,10-12H2,1-2H3,(H,29,30)
InChIKeyBBICCROLGXPRQH-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.37
Rot. Bonds12

About (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate

(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate (PubChem CID 14938942) has the molecular formula C23H24F5NO5 and a molecular weight of 489.44 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate
PubChem CID14938942
Molecular FormulaC23H24F5NO5
Molecular Weight489.44 g/mol
Exact Mass489.16
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate
SMILESCCOC(CNC(=O)CC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1)OCC
InChIInChI=1S/C23H24F5NO5/c1-3-32-17(33-4-2)12-29-15(30)10-14(13-8-6-5-7-9-13)11-16(31)34-23-21(27)19(25)18(24)20(26)22(23)28/h5-9,14,17H,3-4,10-12H2,1-2H3,(H,29,30)
InChIKeyBBICCROLGXPRQH-UHFFFAOYSA-N
XLogP4.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate (CID 14938942) is (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate is CCOC(CNC(=O)CC(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1)OCC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate?
The InChIKey is BBICCROLGXPRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5NO5/c1-3-32-17(33-4-2)12-29-15(30)10-14(13-8-6-5-7-9-13)11-16(31)34-23-21(27)19(25)18(24)20(26)22(23)28/h5-9,14,17H,3-4,10-12H2,1-2H3,(H,29,30).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate?
(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate has a molecular weight of 489.44 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 14938942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).