4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid

C17H11NO4 — CID 5286131

IUPAC4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11NO4/c19-16(20)13-8-6-11(7-9-13)10-14-15(18-22-17(14)21)12-4-2-1-3-5-12/h1-10H,(H,19,20)/b14-10-
InChIKeyRRXHICFINQISSO-UVTDQMKNSA-N
MW293.28 g/mol
LogP2.73
Rot. Bonds3

About 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid

4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid (PubChem CID 5286131) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid
PubChem CID5286131
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11NO4/c19-16(20)13-8-6-11(7-9-13)10-14-15(18-22-17(14)21)12-4-2-1-3-5-12/h1-10H,(H,19,20)/b14-10-
InChIKeyRRXHICFINQISSO-UVTDQMKNSA-N
XLogP2.73
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid (CID 5286131) is 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid is O=C1ON=C(c2ccccc2)/C1=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid?
The InChIKey is RRXHICFINQISSO-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H11NO4/c19-16(20)13-8-6-11(7-9-13)10-14-15(18-22-17(14)21)12-4-2-1-3-5-12/h1-10H,(H,19,20)/b14-10-.
What are the key properties of 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid?
4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid has a molecular weight of 293.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 5286131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).