2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid

C25H23ClFNO3 — CID 87988822

IUPAC2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid
SMILESO=C(O)C(F)(CCCc1ccccc1)C/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClFNO3/c26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(28-31)17-25(27,24(29)30)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,31H,4,7,16-17H2,(H,29,30)/b28-23+
InChIKeyONDHOCAWMCIXLR-WEMUOSSPSA-N
MW439.91 g/mol
LogP6.39
Rot. Bonds9

About 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid

2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid (PubChem CID 87988822) has the molecular formula C25H23ClFNO3 and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid
PubChem CID87988822
Molecular FormulaC25H23ClFNO3
Molecular Weight439.91 g/mol
Exact Mass439.14
IUPAC Name2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid
SMILESO=C(O)C(F)(CCCc1ccccc1)C/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClFNO3/c26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(28-31)17-25(27,24(29)30)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,31H,4,7,16-17H2,(H,29,30)/b28-23+
InChIKeyONDHOCAWMCIXLR-WEMUOSSPSA-N
XLogP6.39
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 56.39
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 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid?
The IUPAC name of 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid (CID 87988822) is 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid.
What is the SMILES notation for 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid?
The canonical SMILES for 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid is O=C(O)C(F)(CCCc1ccccc1)C/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid?
The InChIKey is ONDHOCAWMCIXLR-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H23ClFNO3/c26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(28-31)17-25(27,24(29)30)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,31H,4,7,16-17H2,(H,29,30)/b28-23+.
What are the key properties of 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid?
2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid has a molecular weight of 439.91 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid is sourced from PubChem (CID 87988822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).