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

C22H21Br2NO4 — CID 19663103

IUPAC(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(Br)c1OCC(C)C
InChIInChI=1S/C22H21Br2NO4/c1-4-27-19-11-14(9-17(24)20(19)28-12-13(2)3)10-18-22(26)29-21(25-18)15-5-7-16(23)8-6-15/h5-11,13H,4,12H2,1-3H3/b18-10-
InChIKeyVCBNHUXPYUAWCE-ZDLGFXPLSA-N
MW523.22 g/mol
LogP5.99
Rot. Bonds7

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

(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one (PubChem CID 19663103) has the molecular formula C22H21Br2NO4 and a molecular weight of 523.22 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
PubChem CID19663103
Molecular FormulaC22H21Br2NO4
Molecular Weight523.22 g/mol
Exact Mass520.98
IUPAC Name(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(Br)c1OCC(C)C
InChIInChI=1S/C22H21Br2NO4/c1-4-27-19-11-14(9-17(24)20(19)28-12-13(2)3)10-18-22(26)29-21(25-18)15-5-7-16(23)8-6-15/h5-11,13H,4,12H2,1-3H3/b18-10-
InChIKeyVCBNHUXPYUAWCE-ZDLGFXPLSA-N
XLogP5.99
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.22
LogP ≤ 55.99
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

(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19662736
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668502
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
(4Z)-4-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662119
(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-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzoate
CID 19663115
(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674913
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663038

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one (CID 19663103) is (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(Br)c1OCC(C)C.
What is the InChIKey of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one?
The InChIKey is VCBNHUXPYUAWCE-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H21Br2NO4/c1-4-27-19-11-14(9-17(24)20(19)28-12-13(2)3)10-18-22(26)29-21(25-18)15-5-7-16(23)8-6-15/h5-11,13H,4,12H2,1-3H3/b18-10-.
What are the key properties of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one has a molecular weight of 523.22 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).