(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C13H11Br2NO3 — CID 126099457

IUPAC(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1C
InChIInChI=1S/C13H11Br2NO3/c1-3-18-12-8(4-9(14)6-11(12)15)5-10-7(2)16-19-13(10)17/h4-6H,3H2,1-2H3/b10-5-
InChIKeyXKVJWLTUWUCMMF-YHYXMXQVSA-N
MW389.04 g/mol
LogP3.93
Rot. Bonds3

About (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 126099457) has the molecular formula C13H11Br2NO3 and a molecular weight of 389.04 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID126099457
Molecular FormulaC13H11Br2NO3
Molecular Weight389.04 g/mol
Exact Mass386.91
IUPAC Name(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1C
InChIInChI=1S/C13H11Br2NO3/c1-3-18-12-8(4-9(14)6-11(12)15)5-10-7(2)16-19-13(10)17/h4-6H,3H2,1-2H3/b10-5-
InChIKeyXKVJWLTUWUCMMF-YHYXMXQVSA-N
XLogP3.93
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.04
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598848
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889660
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 98471208
1,5-dibromo-3-(2,2-dibromoethenyl)-2-ethoxybenzene
CID 130532004
(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 839746
4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 139291572
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
CID 79331302
(4E)-4-[(3-bromophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6048164
(4Z)-4-[(6-bromo-4-oxochromen-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 10496906
(4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126092910
4-[[2,6-dibromo-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126092333

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 126099457) is (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1C.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is XKVJWLTUWUCMMF-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H11Br2NO3/c1-3-18-12-8(4-9(14)6-11(12)15)5-10-7(2)16-19-13(10)17/h4-6H,3H2,1-2H3/b10-5-.
What are the key properties of (4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 389.04 g/mol, XLogP of 3.93, 3 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-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 126099457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).