(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one

C17H10BrCl2NO3 — CID 6174976

IUPAC(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Br)cc1C1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C17H10BrCl2NO3/c1-23-15-5-3-10(18)7-12(15)16-21-14(17(22)24-16)6-9-2-4-11(19)8-13(9)20/h2-8H,1H3/b14-6-
InChIKeyMONAEZKOVQTARD-NSIKDUERSA-N
MW427.08 g/mol
LogP5.11
Rot. Bonds3

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

(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6174976) has the molecular formula C17H10BrCl2NO3 and a molecular weight of 427.08 g/mol. Its IUPAC name is (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6174976
Molecular FormulaC17H10BrCl2NO3
Molecular Weight427.08 g/mol
Exact Mass424.92
IUPAC Name(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Br)cc1C1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C17H10BrCl2NO3/c1-23-15-5-3-10(18)7-12(15)16-21-14(17(22)24-16)6-9-2-4-11(19)8-13(9)20/h2-8H,1H3/b14-6-
InChIKeyMONAEZKOVQTARD-NSIKDUERSA-N
XLogP5.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.08
LogP ≤ 55.11
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-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6104224
4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 4593945
[4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126195710
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
(4Z)-2-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6520823
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
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
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6515517

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 6174976) is (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(Br)cc1C1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)O1.
What is the InChIKey of (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is MONAEZKOVQTARD-NSIKDUERSA-N. The full InChI is InChI=1S/C17H10BrCl2NO3/c1-23-15-5-3-10(18)7-12(15)16-21-14(17(22)24-16)6-9-2-4-11(19)8-13(9)20/h2-8H,1H3/b14-6-.
What are the key properties of (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 427.08 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6174976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).