(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one

C17H10BrClFNO3 — CID 6104224

IUPAC(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Br)cc1C1=N/C(=C\c2c(F)cccc2Cl)C(=O)O1
InChIInChI=1S/C17H10BrClFNO3/c1-23-15-6-5-9(18)7-11(15)16-21-14(17(22)24-16)8-10-12(19)3-2-4-13(10)20/h2-8H,1H3/b14-8-
InChIKeyJZTXPBCMIHRQKP-ZSOIEALJSA-N
MW410.63 g/mol
LogP4.59
Rot. Bonds3

About (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6104224) has the molecular formula C17H10BrClFNO3 and a molecular weight of 410.63 g/mol. Its IUPAC name is (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6104224
Molecular FormulaC17H10BrClFNO3
Molecular Weight410.63 g/mol
Exact Mass408.95
IUPAC Name(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Br)cc1C1=N/C(=C\c2c(F)cccc2Cl)C(=O)O1
InChIInChI=1S/C17H10BrClFNO3/c1-23-15-6-5-9(18)7-11(15)16-21-14(17(22)24-16)8-10-12(19)3-2-4-13(10)20/h2-8H,1H3/b14-8-
InChIKeyJZTXPBCMIHRQKP-ZSOIEALJSA-N
XLogP4.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.59
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-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6174976
(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6997797
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 3915691
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 4593945
(4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6241341
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
[4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126195710
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
(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-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one (CID 6104224) is (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(Br)cc1C1=N/C(=C\c2c(F)cccc2Cl)C(=O)O1.
What is the InChIKey of (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JZTXPBCMIHRQKP-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H10BrClFNO3/c1-23-15-6-5-9(18)7-11(15)16-21-14(17(22)24-16)8-10-12(19)3-2-4-13(10)20/h2-8H,1H3/b14-8-.
What are the key properties of (4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 410.63 g/mol, XLogP of 4.59, 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-chloro-6-fluorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6104224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).