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

C17H11BrClNO3 — CID 3585246

IUPAC4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3cccc(Br)c3)C(=O)O2)c(Cl)c1
InChIInChI=1S/C17H11BrClNO3/c1-22-12-5-6-13(14(19)9-12)16-20-15(17(21)23-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3
InChIKeyITLCDTYNMSXLGC-UHFFFAOYSA-N
MW392.64 g/mol
LogP4.46
Rot. Bonds3

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

4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 3585246) has the molecular formula C17H11BrClNO3 and a molecular weight of 392.64 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID3585246
Molecular FormulaC17H11BrClNO3
Molecular Weight392.64 g/mol
Exact Mass390.96
IUPAC Name4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3cccc(Br)c3)C(=O)O2)c(Cl)c1
InChIInChI=1S/C17H11BrClNO3/c1-22-12-5-6-13(14(19)9-12)16-20-15(17(21)23-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3
InChIKeyITLCDTYNMSXLGC-UHFFFAOYSA-N
XLogP4.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 54.46
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-(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-bromophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6060188
(4Z)-2-(2-chloro-4-methoxyphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 6536420
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
CID 6530567
(4Z)-2-(2-chloro-4-methoxyphenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6306159
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
[3-[(Z)-[2-(2-bromo-4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6525739
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 19669989
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one (CID 3585246) is 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one is COc1ccc(C2=NC(=Cc3cccc(Br)c3)C(=O)O2)c(Cl)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is ITLCDTYNMSXLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO3/c1-22-12-5-6-13(14(19)9-12)16-20-15(17(21)23-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3.
What are the key properties of 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one?
4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 392.64 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3585246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).