[3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

C20H15BrINO4 — CID 19671119

IUPAC[3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)c1
InChIInChI=1S/C20H15BrINO4/c1-2-4-18(24)26-14-6-3-5-12(9-14)10-17-20(25)27-19(23-17)13-7-8-16(22)15(21)11-13/h3,5-11H,2,4H2,1H3/b17-10-
InChIKeyLMSFBFHZKPKBRS-YVLHZVERSA-N
MW540.15 g/mol
LogP5.10
Rot. Bonds5

About [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

[3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (PubChem CID 19671119) has the molecular formula C20H15BrINO4 and a molecular weight of 540.15 g/mol. Its IUPAC name is [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.

Molecular Properties

Compound Name[3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
PubChem CID19671119
Molecular FormulaC20H15BrINO4
Molecular Weight540.15 g/mol
Exact Mass538.92
IUPAC Name[3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)c1
InChIInChI=1S/C20H15BrINO4/c1-2-4-18(24)26-14-6-3-5-12(9-14)10-17-20(25)27-19(23-17)13-7-8-16(22)15(21)11-13/h3,5-11H,2,4H2,1H3/b17-10-
InChIKeyLMSFBFHZKPKBRS-YVLHZVERSA-N
XLogP5.10
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.15
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671371
[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate
CID 19671123
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19670997
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671263
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671237
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671289
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19671673
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one
CID 19671451
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] butanoate
CID 19669703
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 19670964
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671087

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The IUPAC name of [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (CID 19671119) is [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.
What is the SMILES notation for [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The canonical SMILES for [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is CCCC(=O)Oc1cccc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)c1.
What is the InChIKey of [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The InChIKey is LMSFBFHZKPKBRS-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15BrINO4/c1-2-4-18(24)26-14-6-3-5-12(9-14)10-17-20(25)27-19(23-17)13-7-8-16(22)15(21)11-13/h3,5-11H,2,4H2,1H3/b17-10-.
What are the key properties of [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
[3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate has a molecular weight of 540.15 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is sourced from PubChem (CID 19671119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).