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

C23H30FNO4 — CID 138696203

IUPAC2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid
SMILESCC(C)(OCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H30FNO4/c1-23(2,29-14-13-28-18-22(26)27)21(24)17-25(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-12,21H,13-18H2,1-2H3,(H,26,27)
InChIKeyKSSYHYKTPNZKES-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.92
Rot. Bonds13

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

2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid (PubChem CID 138696203) has the molecular formula C23H30FNO4 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid
PubChem CID138696203
Molecular FormulaC23H30FNO4
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Name2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid
SMILESCC(C)(OCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H30FNO4/c1-23(2,29-14-13-28-18-22(26)27)21(24)17-25(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-12,21H,13-18H2,1-2H3,(H,26,27)
InChIKeyKSSYHYKTPNZKES-UHFFFAOYSA-N
XLogP3.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid (CID 138696203) is 2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid is CC(C)(OCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid?
The InChIKey is KSSYHYKTPNZKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO4/c1-23(2,29-14-13-28-18-22(26)27)21(24)17-25(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-12,21H,13-18H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid?
2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid has a molecular weight of 403.49 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid is sourced from PubChem (CID 138696203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).