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

C16H8BrFINO2 — CID 19670966

IUPAC(4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1ccccc1F
InChIInChI=1S/C16H8BrFINO2/c17-11-7-10(5-6-13(11)19)15-20-14(16(21)22-15)8-9-3-1-2-4-12(9)18/h1-8H/b14-8-
InChIKeyWHRVGBGIJACYRH-ZSOIEALJSA-N
MW472.05 g/mol
LogP4.54
Rot. Bonds2

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19670966) has the molecular formula C16H8BrFINO2 and a molecular weight of 472.05 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19670966
Molecular FormulaC16H8BrFINO2
Molecular Weight472.05 g/mol
Exact Mass470.88
IUPAC Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1ccccc1F
InChIInChI=1S/C16H8BrFINO2/c17-11-7-10(5-6-13(11)19)15-20-14(16(21)22-15)8-9-3-1-2-4-12(9)18/h1-8H/b14-8-
InChIKeyWHRVGBGIJACYRH-ZSOIEALJSA-N
XLogP4.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.05
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-4-methoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6031240
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 19670964
2-(2-bromophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4590383
2-(5-bromo-3-pyridinyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3256853
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19671015
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671087
(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19670997
4-[(2-iodophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1270631
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one (CID 19670966) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1ccccc1F.
What is the InChIKey of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is WHRVGBGIJACYRH-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H8BrFINO2/c17-11-7-10(5-6-13(11)19)15-20-14(16(21)22-15)8-9-3-1-2-4-12(9)18/h1-8H/b14-8-.
What are the key properties of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 472.05 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19670966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).