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

C17H10Br3NO3 — CID 6523197

IUPAC(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1c(Br)cc(Br)cc1/C=C1\N=C(c2cccc(Br)c2)OC1=O
InChIInChI=1S/C17H10Br3NO3/c1-23-15-10(6-12(19)8-13(15)20)7-14-17(22)24-16(21-14)9-3-2-4-11(18)5-9/h2-8H,1H3/b14-7-
InChIKeySMJZUUUVKJQDRN-AUWJEWJLSA-N
MW515.98 g/mol
LogP5.33
Rot. Bonds3

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

(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6523197) has the molecular formula C17H10Br3NO3 and a molecular weight of 515.98 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6523197
Molecular FormulaC17H10Br3NO3
Molecular Weight515.98 g/mol
Exact Mass512.82
IUPAC Name(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1c(Br)cc(Br)cc1/C=C1\N=C(c2cccc(Br)c2)OC1=O
InChIInChI=1S/C17H10Br3NO3/c1-23-15-10(6-12(19)8-13(15)20)7-14-17(22)24-16(21-14)9-3-2-4-11(18)5-9/h2-8H,1H3/b14-7-
InChIKeySMJZUUUVKJQDRN-AUWJEWJLSA-N
XLogP5.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-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

(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667755
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126200825
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126195624
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 126198950
[2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126196076
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126201777
4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648214
(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6512926
(4E)-2-(3-bromophenyl)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 6990803

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6523197) is (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1c(Br)cc(Br)cc1/C=C1\N=C(c2cccc(Br)c2)OC1=O.
What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is SMJZUUUVKJQDRN-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H10Br3NO3/c1-23-15-10(6-12(19)8-13(15)20)7-14-17(22)24-16(21-14)9-3-2-4-11(18)5-9/h2-8H,1H3/b14-7-.
What are the key properties of (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 515.98 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6523197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).