4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid

C17H14N2O5 — CID 54496479

IUPAC4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid
SMILESCN(C)c1ccc(C=C2C(=O)ON=C2c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C17H14N2O5/c1-19(2)14-8-7-12(23-14)9-13-15(18-24-17(13)22)10-3-5-11(6-4-10)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyXZLUDMRCOVZOTN-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.39
Rot. Bonds4

About 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid

4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid (PubChem CID 54496479) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid
PubChem CID54496479
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid
SMILESCN(C)c1ccc(C=C2C(=O)ON=C2c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C17H14N2O5/c1-19(2)14-8-7-12(23-14)9-13-15(18-24-17(13)22)10-3-5-11(6-4-10)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyXZLUDMRCOVZOTN-UHFFFAOYSA-N
XLogP2.39
TPSA92.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(4Z)-4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid
CID 45119962
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1007648
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
(4E)-3-phenyl-4-propylidene-1,2-oxazol-5-one
CID 88977221
(4E)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2301381
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 5290247
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 59952825
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
(4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one
CID 139254296

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid (CID 54496479) is 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid is CN(C)c1ccc(C=C2C(=O)ON=C2c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is XZLUDMRCOVZOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-19(2)14-8-7-12(23-14)9-13-15(18-24-17(13)22)10-3-5-11(6-4-10)16(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid?
4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 54496479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).