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

C11H9NO3 — CID 14690428

IUPAC(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1cccc(O)c1
InChIInChI=1S/C11H9NO3/c1-7-10(11(14)15-12-7)6-8-3-2-4-9(13)5-8/h2-6,13H,1H3/b10-6+
InChIKeySQDJBRVOQLGSRO-UXBLZVDNSA-N
MW203.20 g/mol
LogP1.71
Rot. Bonds1

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

(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 14690428) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID14690428
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1cccc(O)c1
InChIInChI=1S/C11H9NO3/c1-7-10(11(14)15-12-7)6-8-3-2-4-9(13)5-8/h2-6,13H,1H3/b10-6+
InChIKeySQDJBRVOQLGSRO-UXBLZVDNSA-N
XLogP1.71
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

(4E)-4-[(3-bromophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6048164
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
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135705246
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
(4Z)-4-[(4-fluorophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6139821
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5285609
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5121650
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]acetonitrile
CID 50884504
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 24761514
4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3902892

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 14690428) is (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C/c1cccc(O)c1.
What is the InChIKey of (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is SQDJBRVOQLGSRO-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7-10(11(14)15-12-7)6-8-3-2-4-9(13)5-8/h2-6,13H,1H3/b10-6+.
What are the key properties of (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 203.20 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 14690428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).