[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate

C20H16BrNO6 — CID 4888838

IUPAC[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C=C2N=C(c3cccc(Br)c3)OC2=O)cc1OC
InChIInChI=1S/C20H16BrNO6/c1-3-26-20(24)27-16-8-7-12(10-17(16)25-2)9-15-19(23)28-18(22-15)13-5-4-6-14(21)11-13/h4-11H,3H2,1-2H3
InChIKeyHYUKZSIDNCMVFK-UHFFFAOYSA-N
MW446.25 g/mol
LogP4.34
Rot. Bonds5

About [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate

[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate (PubChem CID 4888838) has the molecular formula C20H16BrNO6 and a molecular weight of 446.25 g/mol. Its IUPAC name is [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate
PubChem CID4888838
Molecular FormulaC20H16BrNO6
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC Name[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C=C2N=C(c3cccc(Br)c3)OC2=O)cc1OC
InChIInChI=1S/C20H16BrNO6/c1-3-26-20(24)27-16-8-7-12(10-17(16)25-2)9-15-19(23)28-18(22-15)13-5-4-6-14(21)11-13/h4-11H,3H2,1-2H3
InChIKeyHYUKZSIDNCMVFK-UHFFFAOYSA-N
XLogP4.34
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate 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)-2-(3-bromophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669648
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19669653
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199415
[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate
CID 126197987
ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 78414630
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 19663031
(4Z)-2-(3-bromophenyl)-4-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19669807
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] butanoate
CID 19669703
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate
CID 19669715
2-[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 9312894
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate?
The IUPAC name of [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate (CID 4888838) is [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C=C2N=C(c3cccc(Br)c3)OC2=O)cc1OC.
What is the InChIKey of [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate?
The InChIKey is HYUKZSIDNCMVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO6/c1-3-26-20(24)27-16-8-7-12(10-17(16)25-2)9-15-19(23)28-18(22-15)13-5-4-6-14(21)11-13/h4-11H,3H2,1-2H3.
What are the key properties of [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate?
[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate has a molecular weight of 446.25 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate is sourced from PubChem (CID 4888838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).