4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C12H11NO4 — CID 701594

IUPAC4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1cc(C=C2C(=O)ON=C2C)ccc1O
InChIInChI=1S/C12H11NO4/c1-7-9(12(15)17-13-7)5-8-3-4-10(14)11(6-8)16-2/h3-6,14H,1-2H3
InChIKeyFTFHLAJKZPLEML-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.72
Rot. Bonds2

About 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 701594) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID701594
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1cc(C=C2C(=O)ON=C2C)ccc1O
InChIInChI=1S/C12H11NO4/c1-7-9(12(15)17-13-7)5-8-3-4-10(14)11(6-8)16-2/h3-6,14H,1-2H3
InChIKeyFTFHLAJKZPLEML-UHFFFAOYSA-N
XLogP1.72
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
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

(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135705246
[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126093107
10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one
CID 12516081
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659
[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3818357
(4E)-3-methyl-4-[(2,4,6-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 177461741
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 135832962
(4Z)-4-[(4-fluorophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6139821
(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135490373

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 701594) is 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is COc1cc(C=C2C(=O)ON=C2C)ccc1O.
What is the InChIKey of 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is FTFHLAJKZPLEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7-9(12(15)17-13-7)5-8-3-4-10(14)11(6-8)16-2/h3-6,14H,1-2H3.
What are the key properties of 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 233.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 701594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).