(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one

C13H11Br2Cl2NO3 — CID 139303549

IUPAC(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one
SMILESCOc1c(Br)cc(/C=C2\OC(C(C)(Cl)Cl)NC2=O)cc1Br
InChIInChI=1S/C13H11Br2Cl2NO3/c1-13(16,17)12-18-11(19)9(21-12)5-6-3-7(14)10(20-2)8(15)4-6/h3-5,12H,1-2H3,(H,18,19)/b9-5-
InChIKeyZWLBCVFRSUKDJV-UITAMQMPSA-N
MW459.95 g/mol
LogP4.23
Rot. Bonds3

About (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one

(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one (PubChem CID 139303549) has the molecular formula C13H11Br2Cl2NO3 and a molecular weight of 459.95 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one
PubChem CID139303549
Molecular FormulaC13H11Br2Cl2NO3
Molecular Weight459.95 g/mol
Exact Mass456.85
IUPAC Name(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one
SMILESCOc1c(Br)cc(/C=C2\OC(C(C)(Cl)Cl)NC2=O)cc1Br
InChIInChI=1S/C13H11Br2Cl2NO3/c1-13(16,17)12-18-11(19)9(21-12)5-6-3-7(14)10(20-2)8(15)4-6/h3-5,12H,1-2H3,(H,18,19)/b9-5-
InChIKeyZWLBCVFRSUKDJV-UITAMQMPSA-N
XLogP4.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one (CID 139303549) is (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one is COc1c(Br)cc(/C=C2\OC(C(C)(Cl)Cl)NC2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one?
The InChIKey is ZWLBCVFRSUKDJV-UITAMQMPSA-N. The full InChI is InChI=1S/C13H11Br2Cl2NO3/c1-13(16,17)12-18-11(19)9(21-12)5-6-3-7(14)10(20-2)8(15)4-6/h3-5,12H,1-2H3,(H,18,19)/b9-5-.
What are the key properties of (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one?
(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one has a molecular weight of 459.95 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(1,1-dichloroethyl)-1,3-oxazolidin-4-one is sourced from PubChem (CID 139303549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).