(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

C18H14BrNO4 — CID 94832007

IUPAC(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3Br)OC2=O)ccc1O
InChIInChI=1S/C18H14BrNO4/c1-2-23-16-10-11(7-8-15(16)21)9-14-18(22)24-17(20-14)12-5-3-4-6-13(12)19/h3-10,21H,2H2,1H3/b14-9+
InChIKeyCOBSYGUWGPDGGB-NTEUORMPSA-N
MW388.22 g/mol
LogP3.90
Rot. Bonds4

About (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 94832007) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID94832007
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3Br)OC2=O)ccc1O
InChIInChI=1S/C18H14BrNO4/c1-2-23-16-10-11(7-8-15(16)21)9-14-18(22)24-17(20-14)12-5-3-4-6-13(12)19/h3-10,21H,2H2,1H3/b14-9+
InChIKeyCOBSYGUWGPDGGB-NTEUORMPSA-N
XLogP3.90
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)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

2-[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 17480139
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 19669537
(4E)-2-(2-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199382
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 4301445
(4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669509
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669439
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate
CID 21216662
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669403

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (CID 94832007) is (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2/N=C(c3ccccc3Br)OC2=O)ccc1O.
What is the InChIKey of (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is COBSYGUWGPDGGB-NTEUORMPSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-2-23-16-10-11(7-8-15(16)21)9-14-18(22)24-17(20-14)12-5-3-4-6-13(12)19/h3-10,21H,2H2,1H3/b14-9+.
What are the key properties of (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 388.22 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 94832007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).