(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C22H16N2O6 — CID 5293309

IUPAC(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)o1
InChIInChI=1S/C22H16N2O6/c1-13-3-5-14(6-4-13)21-23-18(22(25)30-21)12-16-8-10-20(29-16)17-11-15(24(26)27)7-9-19(17)28-2/h3-12H,1-2H3/b18-12+
InChIKeyABINLCZKTUFEQC-LDADJPATSA-N
MW404.38 g/mol
LogP4.52
Rot. Bonds5

About (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 5293309) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID5293309
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)o1
InChIInChI=1S/C22H16N2O6/c1-13-3-5-14(6-4-13)21-23-18(22(25)30-21)12-16-8-10-20(29-16)17-11-15(24(26)27)7-9-19(17)28-2/h3-12H,1-2H3/b18-12+
InChIKeyABINLCZKTUFEQC-LDADJPATSA-N
XLogP4.52
TPSA104.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
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

(4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 6262034
(4Z)-4-[[5-(2-methoxyphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 916385
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1353871
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670552
4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 3109540
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 876248
2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 4303030
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 5286088
N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 2731619

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 5293309) is (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)o1.
What is the InChIKey of (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is ABINLCZKTUFEQC-LDADJPATSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-13-3-5-14(6-4-13)21-23-18(22(25)30-21)12-16-8-10-20(29-16)17-11-15(24(26)27)7-9-19(17)28-2/h3-12H,1-2H3/b18-12+.
What are the key properties of (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 404.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 5293309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).