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

C17H12ClNO3 — CID 3736691

IUPAC3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1ccccc1C=C1C(=O)ON=C1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO3/c1-21-15-5-3-2-4-12(15)10-14-16(19-22-17(14)20)11-6-8-13(18)9-7-11/h2-10H,1H3
InChIKeyUCJSOQIIIQLZSX-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.69
Rot. Bonds3

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

3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 3736691) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID3736691
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1ccccc1C=C1C(=O)ON=C1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO3/c1-21-15-5-3-2-4-12(15)10-14-16(19-22-17(14)20)11-6-8-13(18)9-7-11/h2-10H,1H3
InChIKeyUCJSOQIIIQLZSX-UHFFFAOYSA-N
XLogP3.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxyphenyl)methylidene]-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 3567474
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
CID 171131858
4-[(2-methoxyphenyl)methylidene]-3-naphthalen-1-yl-1,2-oxazol-5-one
CID 671163
(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one
CID 2715895
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
4-[(2-methoxyphenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one
CID 3917810
(4Z)-3-(4-chlorophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135472384
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126087138
3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
CID 685391
3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 4998780
[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 5290247

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 3736691) is 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one is COc1ccccc1C=C1C(=O)ON=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is UCJSOQIIIQLZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-15-5-3-2-4-12(15)10-14-16(19-22-17(14)20)11-6-8-13(18)9-7-11/h2-10H,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 313.74 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 3736691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).