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

C23H16BrNO3 — CID 3625719

IUPAC4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16BrNO3/c24-19-10-6-17(7-11-19)15-27-20-12-8-16(9-13-20)14-21-22(25-28-23(21)26)18-4-2-1-3-5-18/h1-14H,15H2
InChIKeyDWSVNSQDALKEOT-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.37
Rot. Bonds5

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

4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 3625719) has the molecular formula C23H16BrNO3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID3625719
Molecular FormulaC23H16BrNO3
Molecular Weight434.29 g/mol
Exact Mass433.03
IUPAC Name4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16BrNO3/c24-19-10-6-17(7-11-19)15-27-20-12-8-16(9-13-20)14-21-22(25-28-23(21)26)18-4-2-1-3-5-18/h1-14H,15H2
InChIKeyDWSVNSQDALKEOT-UHFFFAOYSA-N
XLogP5.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1352944
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 1047667
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5436815
(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
(4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
CID 139254268
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085063
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126092141
4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3902892
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126087138
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126089017

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 3625719) is 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is DWSVNSQDALKEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO3/c24-19-10-6-17(7-11-19)15-27-20-12-8-16(9-13-20)14-21-22(25-28-23(21)26)18-4-2-1-3-5-18/h1-14H,15H2.
What are the key properties of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 434.29 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 3625719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).