2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid

C17H16FNO4 — CID 66669511

IUPAC2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid
SMILESCCN(C(=O)C(=O)O)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C17H16FNO4/c1-2-19(16(20)17(21)22)13-8-9-15(14(18)10-13)23-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyVAQCYBUNHITPFB-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.84
Rot. Bonds5

About 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid

2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid (PubChem CID 66669511) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid
PubChem CID66669511
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid
SMILESCCN(C(=O)C(=O)O)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C17H16FNO4/c1-2-19(16(20)17(21)22)13-8-9-15(14(18)10-13)23-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyVAQCYBUNHITPFB-UHFFFAOYSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid?
The IUPAC name of 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid (CID 66669511) is 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid is CCN(C(=O)C(=O)O)c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid?
The InChIKey is VAQCYBUNHITPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-2-19(16(20)17(21)22)13-8-9-15(14(18)10-13)23-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid?
2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid has a molecular weight of 317.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-fluoro-4-phenylmethoxyanilino)-2-oxoacetic acid is sourced from PubChem (CID 66669511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).