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

C18H14BrNO3 — CID 1047667

IUPAC4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H14BrNO3/c1-12-17(18(21)23-20-12)10-13-4-8-16(9-5-13)22-11-14-2-6-15(19)7-3-14/h2-10H,11H2,1H3
InChIKeyZNIITYRNZFDPMC-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.34
Rot. Bonds4

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

4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 1047667) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID1047667
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H14BrNO3/c1-12-17(18(21)23-20-12)10-13-4-8-16(9-5-13)22-11-14-2-6-15(19)7-3-14/h2-10H,11H2,1H3
InChIKeyZNIITYRNZFDPMC-UHFFFAOYSA-N
XLogP4.34
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.34
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

(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5436815
4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3902892
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3625719
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
(4E)-2-(4-bromophenyl)-5-methyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 6522419
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659
4-[[2,6-dibromo-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126092333
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667950
4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1352944
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
(4E)-4-[(3-bromophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6048164
(4Z)-3-methyl-4-[(2-phenylmethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 35212872

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 1047667) is 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is ZNIITYRNZFDPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-12-17(18(21)23-20-12)10-13-4-8-16(9-5-13)22-11-14-2-6-15(19)7-3-14/h2-10H,11H2,1H3.
What are the key properties of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 372.22 g/mol, XLogP of 4.34, 4 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-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 1047667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).