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

C17H11Cl2NO3 — CID 96885732

IUPAC(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=N/C(=C/c2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C17H11Cl2NO3/c1-22-15-6-5-12(19)9-13(15)16-20-14(17(21)23-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3/b14-8+
InChIKeyQEEXXANICWAJSU-RIYZIHGNSA-N
MW348.19 g/mol
LogP4.35
Rot. Bonds3

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

(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 96885732) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID96885732
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Name(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=N/C(=C/c2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C17H11Cl2NO3/c1-22-15-6-5-12(19)9-13(15)16-20-14(17(21)23-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3/b14-8+
InChIKeyQEEXXANICWAJSU-RIYZIHGNSA-N
XLogP4.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.35
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

2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
2-(5-chloro-2-methoxyphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 3913849
4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 5145611
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
(4E)-2-(5-chloro-2-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520824
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6242887
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one (CID 96885732) is (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(Cl)cc1C1=N/C(=C/c2cccc(Cl)c2)C(=O)O1.
What is the InChIKey of (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is QEEXXANICWAJSU-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c1-22-15-6-5-12(19)9-13(15)16-20-14(17(21)23-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3/b14-8+.
What are the key properties of (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 348.19 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 96885732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).