(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

C20H18BrNO4 — CID 1020366

IUPAC(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCOc1cc(Br)c(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCC
InChIInChI=1S/C20H18BrNO4/c1-3-24-17-11-14(15(21)12-18(17)25-4-2)10-16-20(23)26-19(22-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3/b16-10+
InChIKeyCUSYCPPIVHEFPF-MHWRWJLKSA-N
MW416.27 g/mol
LogP4.59
Rot. Bonds6

About (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 1020366) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID1020366
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCOc1cc(Br)c(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCC
InChIInChI=1S/C20H18BrNO4/c1-3-24-17-11-14(15(21)12-18(17)25-4-2)10-16-20(23)26-19(22-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3/b16-10+
InChIKeyCUSYCPPIVHEFPF-MHWRWJLKSA-N
XLogP4.59
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4Z)-4-[[2-ethoxy-5-(methoxymethyl)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 10042686
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5106491
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663651
4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4150331
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534
(4E)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432372
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432374
(4Z)-2-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353076

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 1020366) is (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is CCOc1cc(Br)c(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCC.
What is the InChIKey of (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is CUSYCPPIVHEFPF-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-3-24-17-11-14(15(21)12-18(17)25-4-2)10-16-20(23)26-19(22-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3/b16-10+.
What are the key properties of (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 416.27 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 1020366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).