2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid

C28H40FNO7 — CID 138694667

IUPAC2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(OCCOCCOCCOCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H40FNO7/c1-24(37-19-18-35-15-14-33-12-13-34-16-17-36-23-28(31)32)27(29)22-30(20-25-8-4-2-5-9-25)21-26-10-6-3-7-11-26/h2-11,24,27H,12-23H2,1H3,(H,31,32)
InChIKeyHEJUCTIMPOCEHX-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.58
Rot. Bonds22

About 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 138694667) has the molecular formula C28H40FNO7 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID138694667
Molecular FormulaC28H40FNO7
Molecular Weight521.63 g/mol
Exact Mass521.28
IUPAC Name2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(OCCOCCOCCOCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H40FNO7/c1-24(37-19-18-35-15-14-33-12-13-34-16-17-36-23-28(31)32)27(29)22-30(20-25-8-4-2-5-9-25)21-26-10-6-3-7-11-26/h2-11,24,27H,12-23H2,1H3,(H,31,32)
InChIKeyHEJUCTIMPOCEHX-UHFFFAOYSA-N
XLogP3.58
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid 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-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 138694667) is 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid is CC(OCCOCCOCCOCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is HEJUCTIMPOCEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FNO7/c1-24(37-19-18-35-15-14-33-12-13-34-16-17-36-23-28(31)32)27(29)22-30(20-25-8-4-2-5-9-25)21-26-10-6-3-7-11-26/h2-11,24,27H,12-23H2,1H3,(H,31,32).
What are the key properties of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 521.63 g/mol, XLogP of 3.58, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 138694667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).