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

C20H12BrNO3 — CID 1007648

IUPAC4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H12BrNO3/c21-15-8-6-13(7-9-15)18-11-10-16(24-18)12-17-19(22-25-20(17)23)14-4-2-1-3-5-14/h1-12H
InChIKeyKJJWPCRUSOFZDL-UHFFFAOYSA-N
MW394.22 g/mol
LogP5.05
Rot. Bonds3

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

4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 1007648) has the molecular formula C20H12BrNO3 and a molecular weight of 394.22 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID1007648
Molecular FormulaC20H12BrNO3
Molecular Weight394.22 g/mol
Exact Mass393.00
IUPAC Name4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H12BrNO3/c21-15-8-6-13(7-9-15)18-11-10-16(24-18)12-17-19(22-25-20(17)23)14-4-2-1-3-5-14/h1-12H
InChIKeyKJJWPCRUSOFZDL-UHFFFAOYSA-N
XLogP5.05
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.22
LogP ≤ 55.05
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

(4E)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2301381
(4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one
CID 139254296
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
(4E)-3-phenyl-4-propylidene-1,2-oxazol-5-one
CID 88977221
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 3582505
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 2292454
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3625719
4-[(4Z)-4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid
CID 45119962
4-[4-[[5-(dimethylamino)furan-2-yl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoic acid
CID 54496479
5-(4-bromophenyl)furan-2-carbaldehyde
CID 619577
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 1007648) is 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1=Cc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is KJJWPCRUSOFZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO3/c21-15-8-6-13(7-9-15)18-11-10-16(24-18)12-17-19(22-25-20(17)23)14-4-2-1-3-5-14/h1-12H.
What are the key properties of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 394.22 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 1007648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).