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

C17H13NO4 — CID 707312

IUPAC(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1O
InChIInChI=1S/C17H13NO4/c1-21-15-10-11(7-8-14(15)19)9-13-16(18-22-17(13)20)12-5-3-2-4-6-12/h2-10,19H,1H3/b13-9+
InChIKeyLRCZCFNUNZQGGK-UKTHLTGXSA-N
MW295.29 g/mol
LogP2.75
Rot. Bonds3

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

(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 707312) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID707312
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1O
InChIInChI=1S/C17H13NO4/c1-21-15-10-11(7-8-14(15)19)9-13-16(18-22-17(13)20)12-5-3-2-4-6-12/h2-10,19H,1H3/b13-9+
InChIKeyLRCZCFNUNZQGGK-UKTHLTGXSA-N
XLogP2.75
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 707312) is (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is COc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1O.
What is the InChIKey of (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is LRCZCFNUNZQGGK-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H13NO4/c1-21-15-10-11(7-8-14(15)19)9-13-16(18-22-17(13)20)12-5-3-2-4-6-12/h2-10,19H,1H3/b13-9+.
What are the key properties of (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 295.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 707312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).