N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

C22H15N3O6 — CID 2731619

IUPACN-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NC(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)O2)cc1
InChIInChI=1S/C22H15N3O6/c1-13(26)23-16-6-2-15(3-7-16)21-24-19(22(27)31-21)12-18-10-11-20(30-18)14-4-8-17(9-5-14)25(28)29/h2-12H,1H3,(H,23,26)
InChIKeyCDWNIDAFRKYTFR-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.16
Rot. Bonds5

About N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 2731619) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
PubChem CID2731619
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC NameN-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NC(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)O2)cc1
InChIInChI=1S/C22H15N3O6/c1-13(26)23-16-6-2-15(3-7-16)21-24-19(22(27)31-21)12-18-10-11-20(30-18)14-4-8-17(9-5-14)25(28)29/h2-12H,1H3,(H,23,26)
InChIKeyCDWNIDAFRKYTFR-UHFFFAOYSA-N
XLogP4.16
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 39345852
(4Z)-2-(furan-2-yl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 6260830
2-(furan-2-yl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 5061611
N-[4-[(4E)-4-[(5-chlorofuran-2-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 75407189
4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 3109540
(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 20831574
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19662245
(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313022
4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 876248
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19674024
(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 5293309

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 2731619) is N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=NC(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)O2)cc1.
What is the InChIKey of N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The InChIKey is CDWNIDAFRKYTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-13(26)23-16-6-2-15(3-7-16)21-24-19(22(27)31-21)12-18-10-11-20(30-18)14-4-8-17(9-5-14)25(28)29/h2-12H,1H3,(H,23,26).
What are the key properties of N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 417.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 2731619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).