5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

C23H15ClN2O6 — CID 39345852

IUPAC5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESCC(=O)Nc1ccc(C2=N/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)O2)cc1
InChIInChI=1S/C23H15ClN2O6/c1-12(27)25-15-5-2-13(3-6-15)21-26-19(23(30)32-21)11-16-7-9-20(31-16)14-4-8-18(24)17(10-14)22(28)29/h2-11H,1H3,(H,25,27)(H,28,29)/b19-11+
InChIKeyUJDJIFAGQRHQBY-YBFXNURJSA-N
MW450.83 g/mol
LogP4.60
Rot. Bonds5

About 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 39345852) has the molecular formula C23H15ClN2O6 and a molecular weight of 450.83 g/mol. Its IUPAC name is 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID39345852
Molecular FormulaC23H15ClN2O6
Molecular Weight450.83 g/mol
Exact Mass450.06
IUPAC Name5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESCC(=O)Nc1ccc(C2=N/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)O2)cc1
InChIInChI=1S/C23H15ClN2O6/c1-12(27)25-15-5-2-13(3-6-15)21-26-19(23(30)32-21)11-16-7-9-20(31-16)14-4-8-18(24)17(10-14)22(28)29/h2-11H,1H3,(H,25,27)(H,28,29)/b19-11+
InChIKeyUJDJIFAGQRHQBY-YBFXNURJSA-N
XLogP4.60
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4E)-4-[(5-chlorofuran-2-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 75407189
N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 2731619
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672568
N-[4-[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666167
(4Z)-2-(2-chlorophenyl)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19664302
(4Z)-4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663628
methyl 5-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methylfuran-3-carboxylate
CID 24561663
4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 876248
(4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670849
N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 38884818
N-[4-[(4Z)-4-[(3-fluorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508818
N-[4-[(4Z)-4-[(3-bromophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666183

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (CID 39345852) is 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is CC(=O)Nc1ccc(C2=N/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)O2)cc1.
What is the InChIKey of 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is UJDJIFAGQRHQBY-YBFXNURJSA-N. The full InChI is InChI=1S/C23H15ClN2O6/c1-12(27)25-15-5-2-13(3-6-15)21-26-19(23(30)32-21)11-16-7-9-20(31-16)14-4-8-18(24)17(10-14)22(28)29/h2-11H,1H3,(H,25,27)(H,28,29)/b19-11+.
What are the key properties of 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 450.83 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 39345852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).