2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid

C21H24FNO5 — CID 122189683

IUPAC2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)Nc1ccc(OCC(=O)O)c(F)c1
InChIInChI=1S/C21H24FNO5/c1-13(28-16-7-5-6-14(10-16)21(2,3)4)20(26)23-15-8-9-18(17(22)11-15)27-12-19(24)25/h5-11,13H,12H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyOZWVCSQPNBCGOT-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.99
Rot. Bonds7

About 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid

2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid (PubChem CID 122189683) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid
PubChem CID122189683
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)Nc1ccc(OCC(=O)O)c(F)c1
InChIInChI=1S/C21H24FNO5/c1-13(28-16-7-5-6-14(10-16)21(2,3)4)20(26)23-15-8-9-18(17(22)11-15)27-12-19(24)25/h5-11,13H,12H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyOZWVCSQPNBCGOT-UHFFFAOYSA-N
XLogP3.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid (CID 122189683) is 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid is CC(Oc1cccc(C(C)(C)C)c1)C(=O)Nc1ccc(OCC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid?
The InChIKey is OZWVCSQPNBCGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-13(28-16-7-5-6-14(10-16)21(2,3)4)20(26)23-15-8-9-18(17(22)11-15)27-12-19(24)25/h5-11,13H,12H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid?
2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid has a molecular weight of 389.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 122189683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).