(4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one

C12H7NO4 — CID 671181

IUPAC(4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccco2)/C1=C\c1ccco1
InChIInChI=1S/C12H7NO4/c14-12-9(7-8-3-1-5-15-8)11(13-17-12)10-4-2-6-16-10/h1-7H/b9-7+
InChIKeyGRBLDPRTTOYPFZ-VQHVLOKHSA-N
MW229.19 g/mol
LogP2.22
Rot. Bonds2

About (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one

(4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one (PubChem CID 671181) has the molecular formula C12H7NO4 and a molecular weight of 229.19 g/mol. Its IUPAC name is (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
PubChem CID671181
Molecular FormulaC12H7NO4
Molecular Weight229.19 g/mol
Exact Mass229.04
IUPAC Name(4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccco2)/C1=C\c1ccco1
InChIInChI=1S/C12H7NO4/c14-12-9(7-8-3-1-5-15-8)11(13-17-12)10-4-2-6-16-10/h1-7H/b9-7+
InChIKeyGRBLDPRTTOYPFZ-VQHVLOKHSA-N
XLogP2.22
TPSA64.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
CID 51063654
5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione
CID 137477472
4-(furan-2-ylmethylidene)isochromene-1,3-dione
CID 587564
(4Z)-4-(furan-2-ylmethylidene)-1H-isochromen-3-one
CID 11053341
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1007648
methyl 4-(furan-2-ylmethylidene)-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 715798
4-[(4Z)-4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid
CID 45119962
4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid
CID 54496479
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 127036806
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1491241
furan-2-carbaldehyde
CID 76972982

Frequently Asked Questions

What is the IUPAC name of (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one?
The IUPAC name of (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one (CID 671181) is (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one?
The canonical SMILES for (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one is O=C1ON=C(c2ccco2)/C1=C\c1ccco1.
What is the InChIKey of (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one?
The InChIKey is GRBLDPRTTOYPFZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H7NO4/c14-12-9(7-8-3-1-5-15-8)11(13-17-12)10-4-2-6-16-10/h1-7H/b9-7+.
What are the key properties of (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one?
(4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one has a molecular weight of 229.19 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(furan-2-yl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one is sourced from PubChem (CID 671181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).