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

C23H15BrClNO3 — CID 21216669

IUPAC(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Cl)=N/C1=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H15BrClNO3/c24-17-10-11-21(28-14-15-6-2-1-3-7-15)16(12-17)13-20-23(27)29-22(26-20)18-8-4-5-9-19(18)25/h1-13H,14H2/b20-13-
InChIKeyMHFFHZFQGCPGDX-MOSHPQCFSA-N
MW468.73 g/mol
LogP6.03
Rot. Bonds5

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

(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (PubChem CID 21216669) has the molecular formula C23H15BrClNO3 and a molecular weight of 468.73 g/mol. Its IUPAC name is (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
PubChem CID21216669
Molecular FormulaC23H15BrClNO3
Molecular Weight468.73 g/mol
Exact Mass466.99
IUPAC Name(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Cl)=N/C1=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H15BrClNO3/c24-17-10-11-21(28-14-15-6-2-1-3-7-15)16(12-17)13-20-23(27)29-22(26-20)18-8-4-5-9-19(18)25/h1-13H,14H2/b20-13-
InChIKeyMHFFHZFQGCPGDX-MOSHPQCFSA-N
XLogP6.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 56.03
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)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664152
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664161
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 4301445
(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 21216721
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
[4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5217522
(4Z)-2-(2,4-dichlorophenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670108
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664189
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664085
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010344
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230609
(4Z)-2-(2-chlorophenyl)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664239

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (CID 21216669) is (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2Cl)=N/C1=C\c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The InChIKey is MHFFHZFQGCPGDX-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H15BrClNO3/c24-17-10-11-21(28-14-15-6-2-1-3-7-15)16(12-17)13-20-23(27)29-22(26-20)18-8-4-5-9-19(18)25/h1-13H,14H2/b20-13-.
What are the key properties of (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one has a molecular weight of 468.73 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 21216669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).