(4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

C19H12BrI2NO3 — CID 19669676

IUPAC(4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC=CCOc1c(I)cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1I
InChIInChI=1S/C19H12BrI2NO3/c1-2-6-25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-4-3-5-13(20)10-12/h2-5,7-10H,1,6H2/b16-9-
InChIKeyTWBZCOZTUCAKTB-SXGWCWSVSA-N
MW636.02 g/mol
LogP5.57
Rot. Bonds5

About (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19669676) has the molecular formula C19H12BrI2NO3 and a molecular weight of 636.02 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19669676
Molecular FormulaC19H12BrI2NO3
Molecular Weight636.02 g/mol
Exact Mass634.81
IUPAC Name(4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC=CCOc1c(I)cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1I
InChIInChI=1S/C19H12BrI2NO3/c1-2-6-25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-4-3-5-13(20)10-12/h2-5,7-10H,1,6H2/b16-9-
InChIKeyTWBZCOZTUCAKTB-SXGWCWSVSA-N
XLogP5.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.02
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671087
(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665336
(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667811
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674723
(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671644
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] butanoate
CID 19669703
(4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203438
(4Z)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203439
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665514
(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-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665821
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671089

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19669676) is (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is C=CCOc1c(I)cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1I.
What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is TWBZCOZTUCAKTB-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H12BrI2NO3/c1-2-6-25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-4-3-5-13(20)10-12/h2-5,7-10H,1,6H2/b16-9-.
What are the key properties of (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 636.02 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).