(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C22H22BrNO4 — CID 19662099

IUPAC(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1c(Br)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC
InChIInChI=1S/C22H22BrNO4/c1-4-5-10-27-20-17(23)11-15(13-19(20)26-3)12-18-22(25)28-21(24-18)16-8-6-14(2)7-9-16/h6-9,11-13H,4-5,10H2,1-3H3/b18-12-
InChIKeyADHWWPLDFYQLRJ-PDGQHHTCSA-N
MW444.33 g/mol
LogP5.29
Rot. Bonds7

About (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19662099) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID19662099
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1c(Br)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC
InChIInChI=1S/C22H22BrNO4/c1-4-5-10-27-20-17(23)11-15(13-19(20)26-3)12-18-22(25)28-21(24-18)16-8-6-14(2)7-9-16/h6-9,11-13H,4-5,10H2,1-3H3/b18-12-
InChIKeyADHWWPLDFYQLRJ-PDGQHHTCSA-N
XLogP5.29
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199045
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662116
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433
(4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670826
(4Z)-4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664445
(4Z)-4-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662119
[2-bromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19670560
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665497
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979107

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 19662099) is (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is CCCCOc1c(Br)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC.
What is the InChIKey of (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is ADHWWPLDFYQLRJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-4-5-10-27-20-17(23)11-15(13-19(20)26-3)12-18-22(25)28-21(24-18)16-8-6-14(2)7-9-16/h6-9,11-13H,4-5,10H2,1-3H3/b18-12-.
What are the key properties of (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 444.33 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).