(4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid

C16H12ClF2NO3 — CID 18364133

IUPAC(4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid
SMILESO=C(O)C(F)(F)C/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClF2NO3/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(20-23)9-16(18,19)15(21)22/h1-8,23H,9H2,(H,21,22)/b20-14+
InChIKeyZVQAMRMZOISPNF-XSFVSMFZSA-N
MW339.73 g/mol
LogP4.30
Rot. Bonds5

About (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid

(4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid (PubChem CID 18364133) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid
PubChem CID18364133
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name(4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid
SMILESO=C(O)C(F)(F)C/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClF2NO3/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(20-23)9-16(18,19)15(21)22/h1-8,23H,9H2,(H,21,22)/b20-14+
InChIKeyZVQAMRMZOISPNF-XSFVSMFZSA-N
XLogP4.30
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 54.30
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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Related Compounds

2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid
CID 87988200
N-[1-(4-chlorophenyl)propylidene]hydroxylamine
CID 74054167
(NE)-N-[(6E)-1,6-bis(4-chlorophenyl)-6-hydroxyiminohexylidene]hydroxylamine
CID 45126946
(NE)-N-[2-amino-1-(4-chlorophenyl)ethylidene]hydroxylamine
CID 5358741
(4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 18364147
4-(4-chlorophenyl)benzoyl iodide
CID 90184448
4-chloro(13C)benzoic acid
CID 66995527
(NZ)-N-[2-chloro-1-(4-phenylphenyl)ethylidene]hydroxylamine
CID 125472574
ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate
CID 172946966
4-chlorobenzoic acid;fluoromethane
CID 174932068
4-[4-(4-tert-butylphenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 73432323
(NZ)-N-[2-nitroso-1-(4-phenylphenyl)ethylidene]hydroxylamine
CID 172961454

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid?
The IUPAC name of (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid (CID 18364133) is (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid is O=C(O)C(F)(F)C/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid?
The InChIKey is ZVQAMRMZOISPNF-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(20-23)9-16(18,19)15(21)22/h1-8,23H,9H2,(H,21,22)/b20-14+.
What are the key properties of (4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid?
(4E)-4-[4-(4-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid has a molecular weight of 339.73 g/mol, XLogP of 4.30, 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-chlorophenyl)phenyl]-2,2-difluoro-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 18364133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).