(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

C23H15BrClNO3 — CID 124642929

IUPAC(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H15BrClNO3/c24-20-7-2-1-6-19(20)22-26-21(23(27)29-22)13-16-4-3-5-18(12-16)28-14-15-8-10-17(25)11-9-15/h1-13H,14H2/b21-13+
InChIKeyFHROAGMCPNOFIM-FYJGNVAPSA-N
MW468.73 g/mol
LogP6.03
Rot. Bonds5

About (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 124642929) has the molecular formula C23H15BrClNO3 and a molecular weight of 468.73 g/mol. Its IUPAC name is (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID124642929
Molecular FormulaC23H15BrClNO3
Molecular Weight468.73 g/mol
Exact Mass466.99
IUPAC Name(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H15BrClNO3/c24-20-7-2-1-6-19(20)22-26-21(23(27)29-22)13-16-4-3-5-18(12-16)28-14-15-8-10-17(25)11-9-15/h1-13H,14H2/b21-13+
InChIKeyFHROAGMCPNOFIM-FYJGNVAPSA-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)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669393
2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5219997
(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 6013554
(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 124642023
2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4018317
(4Z)-2-(2-bromophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669275
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 4301445
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670243
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670133
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672805
(4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663714

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 124642929) is (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Br)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is FHROAGMCPNOFIM-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H15BrClNO3/c24-20-7-2-1-6-19(20)22-26-21(23(27)29-22)13-16-4-3-5-18(12-16)28-14-15-8-10-17(25)11-9-15/h1-13H,14H2/b21-13+.
What are the key properties of (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-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 (4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 124642929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).