(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

C21H18Br2INO3 — CID 19672015

IUPAC(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3cc(Br)c(OCC(C)C)c(Br)c3)C(=O)O2)ccc1I
InChIInChI=1S/C21H18Br2INO3/c1-11(2)10-27-19-15(22)7-13(8-16(19)23)9-18-21(26)28-20(25-18)14-4-5-17(24)12(3)6-14/h4-9,11H,10H2,1-3H3/b18-9-
InChIKeySZEZRAAOEXOSNB-NVMNQCDNSA-N
MW619.09 g/mol
LogP6.50
Rot. Bonds5

About (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19672015) has the molecular formula C21H18Br2INO3 and a molecular weight of 619.09 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
PubChem CID19672015
Molecular FormulaC21H18Br2INO3
Molecular Weight619.09 g/mol
Exact Mass616.87
IUPAC Name(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3cc(Br)c(OCC(C)C)c(Br)c3)C(=O)O2)ccc1I
InChIInChI=1S/C21H18Br2INO3/c1-11(2)10-27-19-15(22)7-13(8-16(19)23)9-18-21(26)28-20(25-18)14-4-5-17(24)12(3)6-14/h4-9,11H,10H2,1-3H3/b18-9-
InChIKeySZEZRAAOEXOSNB-NVMNQCDNSA-N
XLogP6.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.09
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674913
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19662637
[2,6-dibromo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19672021
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19663103
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671687
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19672048
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19671927
methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19671991
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671793
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one
CID 19671451
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671221

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19672015) is (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3cc(Br)c(OCC(C)C)c(Br)c3)C(=O)O2)ccc1I.
What is the InChIKey of (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is SZEZRAAOEXOSNB-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H18Br2INO3/c1-11(2)10-27-19-15(22)7-13(8-16(19)23)9-18-21(26)28-20(25-18)14-4-5-17(24)12(3)6-14/h4-9,11H,10H2,1-3H3/b18-9-.
What are the key properties of (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 619.09 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19672015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).