(4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one

C15H18N2O2 — CID 718652

IUPAC(4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCN(CC)c1ccc(/C=C2/C(=O)ON=C2C)cc1
InChIInChI=1S/C15H18N2O2/c1-4-17(5-2)13-8-6-12(7-9-13)10-14-11(3)16-19-15(14)18/h6-10H,4-5H2,1-3H3/b14-10+
InChIKeyFANCHKKMSCVJOD-GXDHUFHOSA-N
MW258.32 g/mol
LogP2.85
Rot. Bonds4

About (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 718652) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID718652
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCN(CC)c1ccc(/C=C2/C(=O)ON=C2C)cc1
InChIInChI=1S/C15H18N2O2/c1-4-17(5-2)13-8-6-12(7-9-13)10-14-11(3)16-19-15(14)18/h6-10H,4-5H2,1-3H3/b14-10+
InChIKeyFANCHKKMSCVJOD-GXDHUFHOSA-N
XLogP2.85
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 718652) is (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is CCN(CC)c1ccc(/C=C2/C(=O)ON=C2C)cc1.
What is the InChIKey of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is FANCHKKMSCVJOD-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-17(5-2)13-8-6-12(7-9-13)10-14-11(3)16-19-15(14)18/h6-10H,4-5H2,1-3H3/b14-10+.
What are the key properties of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 258.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 718652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).