(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

C16H11NO4 — CID 2188299

IUPAC(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H11NO4/c18-13-7-6-10(9-14(13)19)8-12-15(17-21-16(12)20)11-4-2-1-3-5-11/h1-9,18-19H/b12-8-
InChIKeyAPZIDFCOEAKQRJ-WQLSENKSSA-N
MW281.27 g/mol
LogP2.44
Rot. Bonds2

About (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 2188299) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID2188299
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H11NO4/c18-13-7-6-10(9-14(13)19)8-12-15(17-21-16(12)20)11-4-2-1-3-5-11/h1-9,18-19H/b12-8-
InChIKeyAPZIDFCOEAKQRJ-WQLSENKSSA-N
XLogP2.44
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 2188299) is (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(O)c1.
What is the InChIKey of (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is APZIDFCOEAKQRJ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H11NO4/c18-13-7-6-10(9-14(13)19)8-12-15(17-21-16(12)20)11-4-2-1-3-5-11/h1-9,18-19H/b12-8-.
What are the key properties of (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 281.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 2188299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).