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

C19H14BrNO4 — CID 19662723

IUPAC[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C19H14BrNO4/c1-2-17(22)24-15-9-3-12(4-10-15)11-16-19(23)25-18(21-16)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3/b16-11-
InChIKeyCTJGZXCAANQJQZ-WJDWOHSUSA-N
MW400.23 g/mol
LogP4.11
Rot. Bonds4

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

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (PubChem CID 19662723) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
PubChem CID19662723
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C19H14BrNO4/c1-2-17(22)24-15-9-3-12(4-10-15)11-16-19(23)25-18(21-16)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3/b16-11-
InChIKeyCTJGZXCAANQJQZ-WJDWOHSUSA-N
XLogP4.11
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665311
(4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663091
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
2-(4-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3451886
(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398103
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 1098976
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669242
2-(4-bromophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 2890621
(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 18532776
4-[(4-bromophenyl)methylidene]-2-pyridin-4-yl-1,3-oxazol-5-one
CID 5146660

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The IUPAC name of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (CID 19662723) is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.
What is the SMILES notation for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The canonical SMILES for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is CCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1.
What is the InChIKey of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
The InChIKey is CTJGZXCAANQJQZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-2-17(22)24-15-9-3-12(4-10-15)11-16-19(23)25-18(21-16)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3/b16-11-.
What are the key properties of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate has a molecular weight of 400.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is sourced from PubChem (CID 19662723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).