(4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid

C14H12FNO3S — CID 22457839

IUPAC(4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1ccc(-c2ccc(F)s2)cc1
InChIInChI=1S/C14H12FNO3S/c15-13-7-6-12(20-13)10-3-1-9(2-4-10)11(16-19)5-8-14(17)18/h1-4,6-7,19H,5,8H2,(H,17,18)/b16-11+
InChIKeyNJNGEWSGNMQKBR-LFIBNONCSA-N
MW293.32 g/mol
LogP3.60
Rot. Bonds5

About (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid

(4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid (PubChem CID 22457839) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid
PubChem CID22457839
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name(4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1ccc(-c2ccc(F)s2)cc1
InChIInChI=1S/C14H12FNO3S/c15-13-7-6-12(20-13)10-3-1-9(2-4-10)11(16-19)5-8-14(17)18/h1-4,6-7,19H,5,8H2,(H,17,18)/b16-11+
InChIKeyNJNGEWSGNMQKBR-LFIBNONCSA-N
XLogP3.60
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid (CID 22457839) is (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid is O=C(O)CC/C(=N\O)c1ccc(-c2ccc(F)s2)cc1.
What is the InChIKey of (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is NJNGEWSGNMQKBR-LFIBNONCSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-13-7-6-12(20-13)10-3-1-9(2-4-10)11(16-19)5-8-14(17)18/h1-4,6-7,19H,5,8H2,(H,17,18)/b16-11+.
What are the key properties of (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid?
(4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 22457839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).