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

C20H17BrINO4 — CID 19671391

IUPAC(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)ccc1OC(C)C
InChIInChI=1S/C20H17BrINO4/c1-11(2)26-17-7-4-12(9-18(17)25-3)8-16-20(24)27-19(23-16)13-5-6-15(22)14(21)10-13/h4-11H,1-3H3/b16-8-
InChIKeyCSNBYAYKGGRGBR-PXNMLYILSA-N
MW542.17 g/mol
LogP5.19
Rot. Bonds5

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19671391) has the molecular formula C20H17BrINO4 and a molecular weight of 542.17 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19671391
Molecular FormulaC20H17BrINO4
Molecular Weight542.17 g/mol
Exact Mass540.94
IUPAC Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)ccc1OC(C)C
InChIInChI=1S/C20H17BrINO4/c1-11(2)26-17-7-4-12(9-18(17)25-3)8-16-20(24)27-19(23-16)13-5-6-15(22)14(21)10-13/h4-11H,1-3H3/b16-8-
InChIKeyCSNBYAYKGGRGBR-PXNMLYILSA-N
XLogP5.19
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.17
LogP ≤ 55.19
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

(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6021305
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671014
2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903794
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671443
(4Z)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1011961
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 19670964
[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-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one
CID 19671451
(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 35865177
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662116
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 19671529
(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2283373

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19671391) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)ccc1OC(C)C.
What is the InChIKey of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CSNBYAYKGGRGBR-PXNMLYILSA-N. The full InChI is InChI=1S/C20H17BrINO4/c1-11(2)26-17-7-4-12(9-18(17)25-3)8-16-20(24)27-19(23-16)13-5-6-15(22)14(21)10-13/h4-11H,1-3H3/b16-8-.
What are the key properties of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 542.17 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).