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

C29H42FNO7 — CID 138694362

IUPAC2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(C)(OCCOCCOCCOCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H42FNO7/c1-29(2,38-20-19-36-16-15-34-13-14-35-17-18-37-24-28(32)33)27(30)23-31(21-25-9-5-3-6-10-25)22-26-11-7-4-8-12-26/h3-12,27H,13-24H2,1-2H3,(H,32,33)
InChIKeyYZNFXGXUCGXQII-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.97
Rot. Bonds22

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

2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 138694362) has the molecular formula C29H42FNO7 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID138694362
Molecular FormulaC29H42FNO7
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC Name2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(C)(OCCOCCOCCOCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H42FNO7/c1-29(2,38-20-19-36-16-15-34-13-14-35-17-18-37-24-28(32)33)27(30)23-31(21-25-9-5-3-6-10-25)22-26-11-7-4-8-12-26/h3-12,27H,13-24H2,1-2H3,(H,32,33)
InChIKeyYZNFXGXUCGXQII-UHFFFAOYSA-N
XLogP3.97
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 138694362) is 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid is CC(C)(OCCOCCOCCOCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is YZNFXGXUCGXQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FNO7/c1-29(2,38-20-19-36-16-15-34-13-14-35-17-18-37-24-28(32)33)27(30)23-31(21-25-9-5-3-6-10-25)22-26-11-7-4-8-12-26/h3-12,27H,13-24H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 535.65 g/mol, XLogP of 3.97, 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-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 138694362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).