(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

C28H25Br2NO4 — CID 19668502

IUPAC(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H25Br2NO4/c1-4-33-25-15-19(13-23(30)26(25)34-16-18-5-11-22(29)12-6-18)14-24-28(32)35-27(31-24)21-9-7-20(8-10-21)17(2)3/h5-15,17H,4,16H2,1-3H3/b24-14-
InChIKeyGHXOVGIAGFUCEQ-OYKKKHCWSA-N
MW599.32 g/mol
LogP7.66
Rot. Bonds8

About (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668502) has the molecular formula C28H25Br2NO4 and a molecular weight of 599.32 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
PubChem CID19668502
Molecular FormulaC28H25Br2NO4
Molecular Weight599.32 g/mol
Exact Mass597.02
IUPAC Name(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H25Br2NO4/c1-4-33-25-15-19(13-23(30)26(25)34-16-18-5-11-22(29)12-6-18)14-24-28(32)35-27(31-24)21-9-7-20(8-10-21)17(2)3/h5-15,17H,4,16H2,1-3H3/b24-14-
InChIKeyGHXOVGIAGFUCEQ-OYKKKHCWSA-N
XLogP7.66
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.32
LogP ≤ 57.66
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-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668496
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668591
(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19662736
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668459
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19663103
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668423
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663780
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670633
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665497
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668494
(4Z)-4-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668481

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668502) is (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The InChIKey is GHXOVGIAGFUCEQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H25Br2NO4/c1-4-33-25-15-19(13-23(30)26(25)34-16-18-5-11-22(29)12-6-18)14-24-28(32)35-27(31-24)21-9-7-20(8-10-21)17(2)3/h5-15,17H,4,16H2,1-3H3/b24-14-.
What are the key properties of (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 599.32 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).