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

C21H20BrNO5 — CID 2432374

IUPAC(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC)C(=O)O2)cc1OCC
InChIInChI=1S/C21H20BrNO5/c1-4-26-18-8-6-13(12-19(18)27-5-2)20-23-16(21(24)28-20)11-14-10-15(22)7-9-17(14)25-3/h6-12H,4-5H2,1-3H3/b16-11-
InChIKeyAKRIXJCJJHDJJJ-WJDWOHSUSA-N
MW446.30 g/mol
LogP4.60
Rot. Bonds7

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

(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 2432374) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
PubChem CID2432374
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC)C(=O)O2)cc1OCC
InChIInChI=1S/C21H20BrNO5/c1-4-26-18-8-6-13(12-19(18)27-5-2)20-23-16(21(24)28-20)11-14-10-15(22)7-9-17(14)25-3/h6-12H,4-5H2,1-3H3/b16-11-
InChIKeyAKRIXJCJJHDJJJ-WJDWOHSUSA-N
XLogP4.60
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432372
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126198871
2-(3,4-diethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4297611
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126196972
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6515517
2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5106491
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate
CID 126202712
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
(4Z)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one (CID 2432374) is (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC)C(=O)O2)cc1OCC.
What is the InChIKey of (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is AKRIXJCJJHDJJJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-4-26-18-8-6-13(12-19(18)27-5-2)20-23-16(21(24)28-20)11-14-10-15(22)7-9-17(14)25-3/h6-12H,4-5H2,1-3H3/b16-11-.
What are the key properties of (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 446.30 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2432374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).