(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

C21H13Br2NO4 — CID 19663193

IUPAC(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=N/C1=C\c1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H13Br2NO4/c22-15-9-14(10-16(23)19(15)27-12-13-5-2-1-3-6-13)11-17-21(25)28-20(24-17)18-7-4-8-26-18/h1-11H,12H2/b17-11-
InChIKeyQUTIMEHAURGRGI-BOPFTXTBSA-N
MW503.15 g/mol
LogP5.73
Rot. Bonds5

About (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 19663193) has the molecular formula C21H13Br2NO4 and a molecular weight of 503.15 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
PubChem CID19663193
Molecular FormulaC21H13Br2NO4
Molecular Weight503.15 g/mol
Exact Mass500.92
IUPAC Name(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=N/C1=C\c1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H13Br2NO4/c22-15-9-14(10-16(23)19(15)27-12-13-5-2-1-3-6-13)11-17-21(25)28-20(24-17)18-7-4-8-26-18/h1-11H,12H2/b17-11-
InChIKeyQUTIMEHAURGRGI-BOPFTXTBSA-N
XLogP5.73
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.15
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663297
(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663204
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663366
(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663383
(4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663714
[2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19663237
(4E)-2-(furan-2-yl)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6488541
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663247
(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19663394
(4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665598
(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663362
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663351

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 19663193) is (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is O=C1OC(c2ccco2)=N/C1=C\c1cc(Br)c(OCc2ccccc2)c(Br)c1.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The InChIKey is QUTIMEHAURGRGI-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H13Br2NO4/c22-15-9-14(10-16(23)19(15)27-12-13-5-2-1-3-6-13)11-17-21(25)28-20(24-17)18-7-4-8-26-18/h1-11H,12H2/b17-11-.
What are the key properties of (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 503.15 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).