4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid

C16H13F2NO3 — CID 85069243

IUPAC4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1ccc(-c2ccccc2F)cc1F
InChIInChI=1S/C16H13F2NO3/c17-13-4-2-1-3-11(13)10-5-6-12(14(18)9-10)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21)
InChIKeyGVFSZRLCTCYCCP-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.67
Rot. Bonds5

About 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid

4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid (PubChem CID 85069243) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
PubChem CID85069243
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1ccc(-c2ccccc2F)cc1F
InChIInChI=1S/C16H13F2NO3/c17-13-4-2-1-3-11(13)10-5-6-12(14(18)9-10)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21)
InChIKeyGVFSZRLCTCYCCP-UHFFFAOYSA-N
XLogP3.67
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid (CID 85069243) is 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid is O=C(O)CCC(=NO)c1ccc(-c2ccccc2F)cc1F.
What is the InChIKey of 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is GVFSZRLCTCYCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-13-4-2-1-3-11(13)10-5-6-12(14(18)9-10)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21).
What are the key properties of 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid?
4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 305.28 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 85069243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).