(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C25H17Br2NO4 — CID 19668153

IUPAC(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C\c2cc(Br)c(OCC(=O)c3ccccc3)c(Br)c2)C(=O)O1
InChIInChI=1S/C25H17Br2NO4/c1-15-7-5-6-10-18(15)24-28-21(25(30)32-24)13-16-11-19(26)23(20(27)12-16)31-14-22(29)17-8-3-2-4-9-17/h2-13H,14H2,1H3/b21-13-
InChIKeyTZNNZGOBKVCCPP-BKUYFWCQSA-N
MW555.22 g/mol
LogP6.13
Rot. Bonds6

About (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19668153) has the molecular formula C25H17Br2NO4 and a molecular weight of 555.22 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID19668153
Molecular FormulaC25H17Br2NO4
Molecular Weight555.22 g/mol
Exact Mass552.95
IUPAC Name(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C\c2cc(Br)c(OCC(=O)c3ccccc3)c(Br)c2)C(=O)O1
InChIInChI=1S/C25H17Br2NO4/c1-15-7-5-6-10-18(15)24-28-21(25(30)32-24)13-16-11-19(26)23(20(27)12-16)31-14-22(29)17-8-3-2-4-9-17/h2-13H,14H2,1H3/b21-13-
InChIKeyTZNNZGOBKVCCPP-BKUYFWCQSA-N
XLogP6.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.22
LogP ≤ 56.13
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-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216676
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674900
(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670399
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668036
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668103
[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668180
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669478
ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 19669537
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669489
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667877
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668137

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19668153) is (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is Cc1ccccc1C1=N/C(=C\c2cc(Br)c(OCC(=O)c3ccccc3)c(Br)c2)C(=O)O1.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is TZNNZGOBKVCCPP-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H17Br2NO4/c1-15-7-5-6-10-18(15)24-28-21(25(30)32-24)13-16-11-19(26)23(20(27)12-16)31-14-22(29)17-8-3-2-4-9-17/h2-13H,14H2,1H3/b21-13-.
What are the key properties of (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 555.22 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).