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

C14H14ClNO3 — CID 24761514

IUPAC(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl
InChIInChI=1S/C14H14ClNO3/c1-3-6-18-13-5-4-10(8-12(13)15)7-11-9(2)16-19-14(11)17/h4-5,7-8H,3,6H2,1-2H3/b11-7+
InChIKeyYKUDWZBMGYWMMT-YRNVUSSQSA-N
MW279.72 g/mol
LogP3.44
Rot. Bonds4

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

(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 24761514) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID24761514
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl
InChIInChI=1S/C14H14ClNO3/c1-3-6-18-13-5-4-10(8-12(13)15)7-11-9(2)16-19-14(11)17/h4-5,7-8H,3,6H2,1-2H3/b11-7+
InChIKeyYKUDWZBMGYWMMT-YRNVUSSQSA-N
XLogP3.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.44
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

5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598190
(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 839746
5-[(3-chloro-4-hexoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598183
(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889660
(4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 126085225
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]acetonitrile
CID 50884504
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 4068062
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428
(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085190
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 46499891

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 24761514) is (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl.
What is the InChIKey of (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is YKUDWZBMGYWMMT-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-3-6-18-13-5-4-10(8-12(13)15)7-11-9(2)16-19-14(11)17/h4-5,7-8H,3,6H2,1-2H3/b11-7+.
What are the key properties of (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 279.72 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 24761514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).