[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate

C21H18BrNO5 — CID 19669653

IUPAC[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
SMILESCCOc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OC(=O)CC
InChIInChI=1S/C21H18BrNO5/c1-3-19(24)27-17-9-8-13(11-18(17)26-4-2)10-16-21(25)28-20(23-16)14-6-5-7-15(22)12-14/h5-12H,3-4H2,1-2H3/b16-10-
InChIKeyBQQHYZTVFCHKPR-YBEGLDIGSA-N
MW444.28 g/mol
LogP4.51
Rot. Bonds6

About [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate

[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate (PubChem CID 19669653) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
PubChem CID19669653
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
SMILESCCOc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OC(=O)CC
InChIInChI=1S/C21H18BrNO5/c1-3-19(24)27-17-9-8-13(11-18(17)26-4-2)10-16-21(25)28-20(23-16)14-6-5-7-15(22)12-14/h5-12H,3-4H2,1-2H3/b16-10-
InChIKeyBQQHYZTVFCHKPR-YBEGLDIGSA-N
XLogP4.51
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 54.51
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

[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate
CID 4888838
[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414617
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19662262
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199415
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
CID 78414625
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 126201423
(4Z)-2-(3-bromophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669648
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
(4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662904
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2279793

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate?
The IUPAC name of [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate (CID 19669653) is [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate.
What is the SMILES notation for [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate?
The canonical SMILES for [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate is CCOc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OC(=O)CC.
What is the InChIKey of [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate?
The InChIKey is BQQHYZTVFCHKPR-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-3-19(24)27-17-9-8-13(11-18(17)26-4-2)10-16-21(25)28-20(23-16)14-6-5-7-15(22)12-14/h5-12H,3-4H2,1-2H3/b16-10-.
What are the key properties of [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate?
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate has a molecular weight of 444.28 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate is sourced from PubChem (CID 19669653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).