4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one

C17H20BrNO4 — CID 4187423

IUPAC4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCCCCOc1c(Br)cc(C=C2N=C(C)OC2=O)cc1OCC
InChIInChI=1S/C17H20BrNO4/c1-4-6-7-22-16-13(18)8-12(10-15(16)21-5-2)9-14-17(20)23-11(3)19-14/h8-10H,4-7H2,1-3H3
InChIKeyDUSGPTPISNMFNW-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.34
Rot. Bonds7

About 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one

4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 4187423) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID4187423
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCCCCOc1c(Br)cc(C=C2N=C(C)OC2=O)cc1OCC
InChIInChI=1S/C17H20BrNO4/c1-4-6-7-22-16-13(18)8-12(10-15(16)21-5-2)9-14-17(20)23-11(3)19-14/h8-10H,4-7H2,1-3H3
InChIKeyDUSGPTPISNMFNW-UHFFFAOYSA-N
XLogP4.34
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.34
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-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 1017144
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 94848992
(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662099
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
(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-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672610
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669489
(4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667320
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663651
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
(4Z)-4-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662119
ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 19669537

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 4187423) is 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is CCCCOc1c(Br)cc(C=C2N=C(C)OC2=O)cc1OCC.
What is the InChIKey of 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is DUSGPTPISNMFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-4-6-7-22-16-13(18)8-12(10-15(16)21-5-2)9-14-17(20)23-11(3)19-14/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 382.25 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 4187423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).