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

C21H19BrN2O6 — CID 19666767

IUPAC(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(Br)c1OCC
InChIInChI=1S/C21H19BrN2O6/c1-4-28-18-11-13(9-15(22)19(18)29-5-2)10-16-21(25)30-20(23-16)14-7-6-8-17(12(14)3)24(26)27/h6-11H,4-5H2,1-3H3/b16-10-
InChIKeyVLQZCMUVEZXWKE-YBEGLDIGSA-N
MW475.30 g/mol
LogP4.81
Rot. Bonds7

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

(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666767) has the molecular formula C21H19BrN2O6 and a molecular weight of 475.30 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19666767
Molecular FormulaC21H19BrN2O6
Molecular Weight475.30 g/mol
Exact Mass474.04
IUPAC Name(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(Br)c1OCC
InChIInChI=1S/C21H19BrN2O6/c1-4-28-18-11-13(9-15(22)19(18)29-5-2)10-16-21(25)30-20(23-16)14-7-6-8-17(12(14)3)24(26)27/h6-11H,4-5H2,1-3H3/b16-10-
InChIKeyVLQZCMUVEZXWKE-YBEGLDIGSA-N
XLogP4.81
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666764
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666949
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666890
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667001
(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666787
(4Z)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666830
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666777
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666865
(4Z)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666871
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
(4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667320
methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667133

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666767) is (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(Br)c1OCC.
What is the InChIKey of (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is VLQZCMUVEZXWKE-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19BrN2O6/c1-4-28-18-11-13(9-15(22)19(18)29-5-2)10-16-21(25)30-20(23-16)14-7-6-8-17(12(14)3)24(26)27/h6-11H,4-5H2,1-3H3/b16-10-.
What are the key properties of (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 475.30 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).