(4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid

C16H13ClFNO3 — CID 18364147

IUPAC(4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1ccc(-c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H13ClFNO3/c17-12-5-6-13(14(18)9-12)10-1-3-11(4-2-10)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21)/b19-15+
InChIKeyRNOFOKVCZYVPMA-XDJHFCHBSA-N
MW321.74 g/mol
LogP4.19
Rot. Bonds5

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

(4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid (PubChem CID 18364147) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
PubChem CID18364147
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name(4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1ccc(-c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H13ClFNO3/c17-12-5-6-13(14(18)9-12)10-1-3-11(4-2-10)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21)/b19-15+
InChIKeyRNOFOKVCZYVPMA-XDJHFCHBSA-N
XLogP4.19
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 54.19
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 (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid (CID 18364147) is (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid is O=C(O)CC/C(=N\O)c1ccc(-c2ccc(Cl)cc2F)cc1.
What is the InChIKey of (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is RNOFOKVCZYVPMA-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-12-5-6-13(14(18)9-12)10-1-3-11(4-2-10)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21)/b19-15+.
What are the key properties of (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid?
(4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 321.74 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 18364147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).