4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

C14H10FNO5 — CID 150021266

IUPAC4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)c1ncc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C14H10FNO5/c15-9-3-1-8(2-4-9)5-10-7-16-13(21-10)11(17)6-12(18)14(19)20/h1-4,6-7,18H,5H2,(H,19,20)
InChIKeyDFHMHPXTHLGMRD-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.11
Rot. Bonds5

About 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 150021266) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID150021266
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)c1ncc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C14H10FNO5/c15-9-3-1-8(2-4-9)5-10-7-16-13(21-10)11(17)6-12(18)14(19)20/h1-4,6-7,18H,5H2,(H,19,20)
InChIKeyDFHMHPXTHLGMRD-UHFFFAOYSA-N
XLogP2.11
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 150021266) is 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)C(O)=CC(=O)c1ncc(Cc2ccc(F)cc2)o1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is DFHMHPXTHLGMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c15-9-3-1-8(2-4-9)5-10-7-16-13(21-10)11(17)6-12(18)14(19)20/h1-4,6-7,18H,5H2,(H,19,20).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 291.23 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 150021266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).