(4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid

C16H14FNO4 — CID 135422931

IUPAC(4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1ccc(-c2ccc(O)cc2)c(F)c1
InChIInChI=1S/C16H14FNO4/c17-14-9-11(15(18-22)7-8-16(20)21)3-6-13(14)10-1-4-12(19)5-2-10/h1-6,9,19,22H,7-8H2,(H,20,21)/b18-15+
InChIKeyHCLSISMDHTUDHN-OBGWFSINSA-N
MW303.29 g/mol
LogP3.24
Rot. Bonds5

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

(4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid (PubChem CID 135422931) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is (4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid
PubChem CID135422931
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name(4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1ccc(-c2ccc(O)cc2)c(F)c1
InChIInChI=1S/C16H14FNO4/c17-14-9-11(15(18-22)7-8-16(20)21)3-6-13(14)10-1-4-12(19)5-2-10/h1-6,9,19,22H,7-8H2,(H,20,21)/b18-15+
InChIKeyHCLSISMDHTUDHN-OBGWFSINSA-N
XLogP3.24
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 53.24
H-Bond Donors ≤ 53
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-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of (4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid (CID 135422931) is (4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid is O=C(O)CC/C(=N\O)c1ccc(-c2ccc(O)cc2)c(F)c1.
What is the InChIKey of (4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is HCLSISMDHTUDHN-OBGWFSINSA-N. The full InChI is InChI=1S/C16H14FNO4/c17-14-9-11(15(18-22)7-8-16(20)21)3-6-13(14)10-1-4-12(19)5-2-10/h1-6,9,19,22H,7-8H2,(H,20,21)/b18-15+.
What are the key properties of (4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid?
(4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 303.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[3-fluoro-4-(4-hydroxyphenyl)phenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 135422931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).