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

C21H12BrI2NO4 — CID 19663366

IUPAC(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=N/C1=C\c1cc(I)c(OCc2cccc(Br)c2)c(I)c1
InChIInChI=1S/C21H12BrI2NO4/c22-14-4-1-3-12(7-14)11-28-19-15(23)8-13(9-16(19)24)10-17-21(26)29-20(25-17)18-5-2-6-27-18/h1-10H,11H2/b17-10-
InChIKeyWDMQFSSUYYHHHZ-YVLHZVERSA-N
MW676.04 g/mol
LogP6.17
Rot. Bonds5

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 19663366) has the molecular formula C21H12BrI2NO4 and a molecular weight of 676.04 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
PubChem CID19663366
Molecular FormulaC21H12BrI2NO4
Molecular Weight676.04 g/mol
Exact Mass674.80
IUPAC Name(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=N/C1=C\c1cc(I)c(OCc2cccc(Br)c2)c(I)c1
InChIInChI=1S/C21H12BrI2NO4/c22-14-4-1-3-12(7-14)11-28-19-15(23)8-13(9-16(19)24)10-17-21(26)29-20(25-17)18-5-2-6-27-18/h1-10H,11H2/b17-10-
InChIKeyWDMQFSSUYYHHHZ-YVLHZVERSA-N
XLogP6.17
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.04
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663193
(4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663297
(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663362
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674723
(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)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one
CID 19662912
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663543
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665514
(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663408
[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 6162634
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 4606667

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 19663366) is (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is O=C1OC(c2ccco2)=N/C1=C\c1cc(I)c(OCc2cccc(Br)c2)c(I)c1.
What is the InChIKey of (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The InChIKey is WDMQFSSUYYHHHZ-YVLHZVERSA-N. The full InChI is InChI=1S/C21H12BrI2NO4/c22-14-4-1-3-12(7-14)11-28-19-15(23)8-13(9-16(19)24)10-17-21(26)29-20(25-17)18-5-2-6-27-18/h1-10H,11H2/b17-10-.
What are the key properties of (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 676.04 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).