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

C21H14BrNO4 — CID 19663362

IUPAC(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=N/C1=C\c1ccccc1OCc1cccc(Br)c1
InChIInChI=1S/C21H14BrNO4/c22-16-7-3-5-14(11-16)13-26-18-8-2-1-6-15(18)12-17-21(24)27-20(23-17)19-9-4-10-25-19/h1-12H,13H2/b17-12-
InChIKeyDXUBSNKWGBEBMT-ATVHPVEESA-N
MW424.25 g/mol
LogP4.97
Rot. Bonds5

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

(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 19663362) has the molecular formula C21H14BrNO4 and a molecular weight of 424.25 g/mol. Its IUPAC name is (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
PubChem CID19663362
Molecular FormulaC21H14BrNO4
Molecular Weight424.25 g/mol
Exact Mass423.01
IUPAC Name(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=N/C1=C\c1ccccc1OCc1cccc(Br)c1
InChIInChI=1S/C21H14BrNO4/c22-16-7-3-5-14(11-16)13-26-18-8-2-1-6-15(18)12-17-21(24)27-20(23-17)19-9-4-10-25-19/h1-12H,13H2/b17-12-
InChIKeyDXUBSNKWGBEBMT-ATVHPVEESA-N
XLogP4.97
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 54.97
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-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663366
(4E)-2-(furan-2-yl)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6488541
(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666953
(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663193
(4E)-2-(3-methoxyphenyl)-4-[(2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2180782
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663297
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663351
(4Z)-4-[(2-butan-2-yloxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663541
(4Z)-2-(2-fluorophenyl)-4-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19668873
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216669
(4Z)-4-[[2-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665024

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 19663362) is (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is O=C1OC(c2ccco2)=N/C1=C\c1ccccc1OCc1cccc(Br)c1.
What is the InChIKey of (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The InChIKey is DXUBSNKWGBEBMT-ATVHPVEESA-N. The full InChI is InChI=1S/C21H14BrNO4/c22-16-7-3-5-14(11-16)13-26-18-8-2-1-6-15(18)12-17-21(24)27-20(23-17)19-9-4-10-25-19/h1-12H,13H2/b17-12-.
What are the key properties of (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 424.25 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).