(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one

C25H17BrINO5 — CID 19671443

IUPAC(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)ccc1OCC(=O)c1ccccc1
InChIInChI=1S/C25H17BrINO5/c1-31-23-12-15(7-10-22(23)32-14-21(29)16-5-3-2-4-6-16)11-20-25(30)33-24(28-20)17-8-9-19(27)18(26)13-17/h2-13H,14H2,1H3/b20-11-
InChIKeyGAGCHWVHKSEKIO-JAIQZWGSSA-N
MW618.22 g/mol
LogP5.67
Rot. Bonds7

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19671443) has the molecular formula C25H17BrINO5 and a molecular weight of 618.22 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19671443
Molecular FormulaC25H17BrINO5
Molecular Weight618.22 g/mol
Exact Mass616.93
IUPAC Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)ccc1OCC(=O)c1ccccc1
InChIInChI=1S/C25H17BrINO5/c1-31-23-12-15(7-10-22(23)32-14-21(29)16-5-3-2-4-6-16)11-20-25(30)33-24(28-20)17-8-9-19(27)18(26)13-17/h2-13H,14H2,1H3/b20-11-
InChIKeyGAGCHWVHKSEKIO-JAIQZWGSSA-N
XLogP5.67
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.22
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672980
(4Z)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674899
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671391
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671014
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671310
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671279
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671245
(4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19670889
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674900
(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671608

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19671443) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)ccc1OCC(=O)c1ccccc1.
What is the InChIKey of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is GAGCHWVHKSEKIO-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H17BrINO5/c1-31-23-12-15(7-10-22(23)32-14-21(29)16-5-3-2-4-6-16)11-20-25(30)33-24(28-20)17-8-9-19(27)18(26)13-17/h2-13H,14H2,1H3/b20-11-.
What are the key properties of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 618.22 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).