4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid

C17H16FNO3 — CID 85069221

IUPAC4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid
SMILESCc1ccc(-c2ccc(C(CCC(=O)O)=NO)cc2F)cc1
InChIInChI=1S/C17H16FNO3/c1-11-2-4-12(5-3-11)14-7-6-13(10-15(14)18)16(19-22)8-9-17(20)21/h2-7,10,22H,8-9H2,1H3,(H,20,21)
InChIKeyPAZHHRSJZCZXFR-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.84
Rot. Bonds5

About 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid

4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid (PubChem CID 85069221) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid
PubChem CID85069221
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid
SMILESCc1ccc(-c2ccc(C(CCC(=O)O)=NO)cc2F)cc1
InChIInChI=1S/C17H16FNO3/c1-11-2-4-12(5-3-11)14-7-6-13(10-15(14)18)16(19-22)8-9-17(20)21/h2-7,10,22H,8-9H2,1H3,(H,20,21)
InChIKeyPAZHHRSJZCZXFR-UHFFFAOYSA-N
XLogP3.84
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.84
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-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid (CID 85069221) is 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid is Cc1ccc(-c2ccc(C(CCC(=O)O)=NO)cc2F)cc1.
What is the InChIKey of 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is PAZHHRSJZCZXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11-2-4-12(5-3-11)14-7-6-13(10-15(14)18)16(19-22)8-9-17(20)21/h2-7,10,22H,8-9H2,1H3,(H,20,21).
What are the key properties of 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid?
4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 301.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 85069221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).