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

C22H28FNO4 — CID 138695185

IUPAC2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid
SMILESCC(OCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H28FNO4/c1-18(28-13-12-27-17-22(25)26)21(23)16-24(14-19-8-4-2-5-9-19)15-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H,25,26)
InChIKeyDWDJBPNZNNCXCI-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.53
Rot. Bonds13

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

2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid (PubChem CID 138695185) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid
PubChem CID138695185
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid
SMILESCC(OCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H28FNO4/c1-18(28-13-12-27-17-22(25)26)21(23)16-24(14-19-8-4-2-5-9-19)15-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H,25,26)
InChIKeyDWDJBPNZNNCXCI-UHFFFAOYSA-N
XLogP3.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.53
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-fluorobutan-2-yl]oxyethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid (CID 138695185) is 2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid is CC(OCCOCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid?
The InChIKey is DWDJBPNZNNCXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-18(28-13-12-27-17-22(25)26)21(23)16-24(14-19-8-4-2-5-9-19)15-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H,25,26).
What are the key properties of 2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid?
2-[2-[4-(dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid has a molecular weight of 389.47 g/mol, XLogP of 3.53, 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-fluorobutan-2-yl]oxyethoxy]acetic acid is sourced from PubChem (CID 138695185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).