2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid

C20H20F3NO5 — CID 68876048

IUPAC2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid
SMILESCCC(CC)Oc1ccc(NC(=O)C(=O)O)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5/c1-3-14(4-2)28-17-10-7-13(24-18(25)19(26)27)11-16(17)12-5-8-15(9-6-12)29-20(21,22)23/h5-11,14H,3-4H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyACEUFAHIJMFMOM-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.84
Rot. Bonds7

About 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid

2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid (PubChem CID 68876048) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid
PubChem CID68876048
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid
SMILESCCC(CC)Oc1ccc(NC(=O)C(=O)O)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5/c1-3-14(4-2)28-17-10-7-13(24-18(25)19(26)27)11-16(17)12-5-8-15(9-6-12)29-20(21,22)23/h5-11,14H,3-4H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyACEUFAHIJMFMOM-UHFFFAOYSA-N
XLogP4.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid?
The IUPAC name of 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid (CID 68876048) is 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid.
What is the SMILES notation for 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid?
The canonical SMILES for 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid is CCC(CC)Oc1ccc(NC(=O)C(=O)O)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid?
The InChIKey is ACEUFAHIJMFMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-3-14(4-2)28-17-10-7-13(24-18(25)19(26)27)11-16(17)12-5-8-15(9-6-12)29-20(21,22)23/h5-11,14H,3-4H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid?
2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid has a molecular weight of 411.38 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid is sourced from PubChem (CID 68876048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).