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

C13H12ClNO3 — CID 25220202

IUPAC(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCCOc1ccccc1/C=C1/C(=O)ON=C1CCl
InChIInChI=1S/C13H12ClNO3/c1-2-17-12-6-4-3-5-9(12)7-10-11(8-14)15-18-13(10)16/h3-7H,2,8H2,1H3/b10-7+
InChIKeySGYUXAGLTOHCTB-JXMROGBWSA-N
MW265.70 g/mol
LogP2.62
Rot. Bonds4

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

(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 25220202) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID25220202
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCCOc1ccccc1/C=C1/C(=O)ON=C1CCl
InChIInChI=1S/C13H12ClNO3/c1-2-17-12-6-4-3-5-9(12)7-10-11(8-14)15-18-13(10)16/h3-7H,2,8H2,1H3/b10-7+
InChIKeySGYUXAGLTOHCTB-JXMROGBWSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.62
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one
CID 53407392
(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135875759
(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
CID 51063654
(4Z)-3-methyl-4-[(2-phenylmethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 35212872
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 46499891
3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one
CID 53407389
(4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 96882215
(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one
CID 2715895
1-(4-chlorobut-1-enyl)-2-ethoxybenzene
CID 79602930
4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
CID 53407425
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3128241

Frequently Asked Questions

What is the IUPAC name of (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 25220202) is (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one is CCOc1ccccc1/C=C1/C(=O)ON=C1CCl.
What is the InChIKey of (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is SGYUXAGLTOHCTB-JXMROGBWSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-17-12-6-4-3-5-9(12)7-10-11(8-14)15-18-13(10)16/h3-7H,2,8H2,1H3/b10-7+.
What are the key properties of (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one?
(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 265.70 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 25220202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).