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

C17H12ClNO3 — CID 3966448

IUPAC4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(C2=NC(=Cc3cccc(Cl)c3)C(=O)O2)c1
InChIInChI=1S/C17H12ClNO3/c1-21-14-7-3-5-12(10-14)16-19-15(17(20)22-16)9-11-4-2-6-13(18)8-11/h2-10H,1H3
InChIKeyPAYGNQLYZFFWNC-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.69
Rot. Bonds3

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

4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 3966448) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID3966448
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(C2=NC(=Cc3cccc(Cl)c3)C(=O)O2)c1
InChIInChI=1S/C17H12ClNO3/c1-21-14-7-3-5-12(10-14)16-19-15(17(20)22-16)9-11-4-2-6-13(18)8-11/h2-10H,1H3
InChIKeyPAYGNQLYZFFWNC-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 831181
2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109549
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6242887
(4E)-2-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937218
2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 3585244
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one (CID 3966448) is 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one is COc1cccc(C2=NC(=Cc3cccc(Cl)c3)C(=O)O2)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is PAYGNQLYZFFWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-14-7-3-5-12(10-14)16-19-15(17(20)22-16)9-11-4-2-6-13(18)8-11/h2-10H,1H3.
What are the key properties of 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-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 4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3966448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).