(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one

C21H20BrNO3 — CID 2398103

IUPAC(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC(C)CCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C21H20BrNO3/c1-14(2)11-12-25-18-9-3-15(4-10-18)13-19-21(24)26-20(23-19)16-5-7-17(22)8-6-16/h3-10,13-14H,11-12H2,1-2H3/b19-13-
InChIKeyDSGIQPRAMHXKPJ-UYRXBGFRSA-N
MW414.30 g/mol
LogP5.22
Rot. Bonds6

About (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2398103) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2398103
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC(C)CCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C21H20BrNO3/c1-14(2)11-12-25-18-9-3-15(4-10-18)13-19-21(24)26-20(23-19)16-5-7-17(22)8-6-16/h3-10,13-14H,11-12H2,1-2H3/b19-13-
InChIKeyDSGIQPRAMHXKPJ-UYRXBGFRSA-N
XLogP5.22
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398866
2-(4-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3451886
(4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663091
2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 4185168
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
2-(4-bromophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 2890621
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3893187
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19662723
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 2398103) is (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one is CC(C)CCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is DSGIQPRAMHXKPJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-14(2)11-12-25-18-9-3-15(4-10-18)13-19-21(24)26-20(23-19)16-5-7-17(22)8-6-16/h3-10,13-14H,11-12H2,1-2H3/b19-13-.
What are the key properties of (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 414.30 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2398103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).