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

C21H19NO3 — CID 10991218

IUPAC(4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCC(C)=CCOc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1
InChIInChI=1S/C21H19NO3/c1-15(2)12-13-24-19-11-7-6-10-17(19)14-18-20(22-25-21(18)23)16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b18-14-
InChIKeyHTHYPKCJDGTCOF-JXAWBTAJSA-N
MW333.39 g/mol
LogP4.38
Rot. Bonds5

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

(4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 10991218) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID10991218
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCC(C)=CCOc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1
InChIInChI=1S/C21H19NO3/c1-15(2)12-13-24-19-11-7-6-10-17(19)14-18-20(22-25-21(18)23)16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b18-14-
InChIKeyHTHYPKCJDGTCOF-JXAWBTAJSA-N
XLogP4.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.38
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': 'isolated_alkene', '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-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 10991218) is (4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is CC(C)=CCOc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1.
What is the InChIKey of (4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is HTHYPKCJDGTCOF-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H19NO3/c1-15(2)12-13-24-19-11-7-6-10-17(19)14-18-20(22-25-21(18)23)16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b18-14-.
What are the key properties of (4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
(4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 333.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 10991218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).