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

C13H12ClNO3 — CID 24761515

IUPAC(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIInChI=1S/C13H12ClNO3/c1-3-17-12-5-4-10(14)6-9(12)7-11-8(2)15-18-13(11)16/h4-7H,3H2,1-2H3/b11-7+
InChIKeyUSKREZLBEGQETD-YRNVUSSQSA-N
MW265.70 g/mol
LogP3.05
Rot. Bonds3

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

(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 24761515) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID24761515
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIInChI=1S/C13H12ClNO3/c1-3-17-12-5-4-10(14)6-9(12)7-11-8(2)15-18-13(11)16/h4-7H,3H2,1-2H3/b11-7+
InChIKeyUSKREZLBEGQETD-YRNVUSSQSA-N
XLogP3.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

MCPB-sodium
CID 23675729
MCPB-ethyl
CID 25286
MCPB-methyl
CID 521798
(4E)-4-[5-chloro-2-(prop-2-ynyloxy)benzylidene]-3-methylisoxazol-5(4H)-one
CID 6271044
(4E)-4-(2-methoxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 5386571
(4E)-3-methyl-4-[2-(prop-2-ynyloxy)benzylidene]isoxazol-5(4H)-one
CID 5734131
(4E)-4-[3-chloro-4-(prop-2-ynyloxy)benzylidene]-3-methylisoxazol-5(4H)-one
CID 5998911
(4E)-4-(3-chloro-4-methoxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 6025484
(4E)-4-(5-chloro-2-methoxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 6167394
(4E)-3-methyl-4-(2-propoxybenzylidene)isoxazol-5(4H)-one
CID 24761457
(4E)-4-(3-chloro-4-propoxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 24761514
(4E)-4-(5-chloro-2-propoxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 24761522

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 24761515) is (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C.
What is the InChIKey of (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is USKREZLBEGQETD-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-3-17-12-5-4-10(14)6-9(12)7-11-8(2)15-18-13(11)16/h4-7H,3H2,1-2H3/b11-7+.
What are the key properties of (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 265.70 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 24761515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).