(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one

C20H12Cl2N2O3 — CID 6991627

IUPAC(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
SMILESCc1onc(-c2ccccc2)c1C1=N/C(=C/c2cccc(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C20H12Cl2N2O3/c1-11-16(18(24-27-11)12-6-3-2-4-7-12)19-23-15(20(25)26-19)10-13-8-5-9-14(21)17(13)22/h2-10H,1H3/b15-10+
InChIKeyTUNHFNNGFISCRI-XNTDXEJSSA-N
MW399.23 g/mol
LogP5.30
Rot. Bonds3

About (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one

(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one (PubChem CID 6991627) has the molecular formula C20H12Cl2N2O3 and a molecular weight of 399.23 g/mol. Its IUPAC name is (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
PubChem CID6991627
Molecular FormulaC20H12Cl2N2O3
Molecular Weight399.23 g/mol
Exact Mass398.02
IUPAC Name(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
SMILESCc1onc(-c2ccccc2)c1C1=N/C(=C/c2cccc(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C20H12Cl2N2O3/c1-11-16(18(24-27-11)12-6-3-2-4-7-12)19-23-15(20(25)26-19)10-13-8-5-9-14(21)17(13)22/h2-10H,1H3/b15-10+
InChIKeyTUNHFNNGFISCRI-XNTDXEJSSA-N
XLogP5.30
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.23
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-benzylidene-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 3942013
4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 3427460
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4027668
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 6372706
(4Z)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6152603
4-[3-(2-methoxyphenyl)prop-2-enylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 5017999
(4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5384275
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 46368712
2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3325334
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
(4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 139235658

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one (CID 6991627) is (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one is Cc1onc(-c2ccccc2)c1C1=N/C(=C/c2cccc(Cl)c2Cl)C(=O)O1.
What is the InChIKey of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one?
The InChIKey is TUNHFNNGFISCRI-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3/c1-11-16(18(24-27-11)12-6-3-2-4-7-12)19-23-15(20(25)26-19)10-13-8-5-9-14(21)17(13)22/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one?
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one has a molecular weight of 399.23 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 6991627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).