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

C19H14BrNO5 — CID 1204836

IUPAC[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3Br)OC2=O)cc1OC(C)=O
InChIInChI=1S/C19H14BrNO5/c1-11(22)25-17-10-12(7-8-16(17)24-2)9-15-19(23)26-18(21-15)13-5-3-4-6-14(13)20/h3-10H,1-2H3/b15-9+
InChIKeyJLCTYELVJWJARB-OQLLNIDSSA-N
MW416.23 g/mol
LogP3.73
Rot. Bonds4

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

[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 1204836) has the molecular formula C19H14BrNO5 and a molecular weight of 416.23 g/mol. Its IUPAC name is [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID1204836
Molecular FormulaC19H14BrNO5
Molecular Weight416.23 g/mol
Exact Mass415.01
IUPAC Name[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3Br)OC2=O)cc1OC(C)=O
InChIInChI=1S/C19H14BrNO5/c1-11(22)25-17-10-12(7-8-16(17)24-2)9-15-19(23)26-18(21-15)13-5-3-4-6-14(13)20/h3-10H,1-2H3/b15-9+
InChIKeyJLCTYELVJWJARB-OQLLNIDSSA-N
XLogP3.73
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(2-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199382
[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1080171
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 56689330
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
[2-methoxy-5-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1206056
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007
[2-acetyloxy-4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2376209
[2-acetyloxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2687425
[2-acetyloxy-4-[(Z)-[2-(3,4-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6065342
[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012013
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 6536667

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate (CID 1204836) is [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate is COc1ccc(/C=C2/N=C(c3ccccc3Br)OC2=O)cc1OC(C)=O.
What is the InChIKey of [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is JLCTYELVJWJARB-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H14BrNO5/c1-11(22)25-17-10-12(7-8-16(17)24-2)9-15-19(23)26-18(21-15)13-5-3-4-6-14(13)20/h3-10H,1-2H3/b15-9+.
What are the key properties of [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 416.23 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1204836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).