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

C25H18Br2FNO4 — CID 19669296

IUPAC(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H18Br2FNO4/c1-2-31-22-13-16(11-20(27)23(22)32-14-15-7-9-17(28)10-8-15)12-21-25(30)33-24(29-21)18-5-3-4-6-19(18)26/h3-13H,2,14H2,1H3/b21-12-
InChIKeySOOSNFDSVXCFHD-MTJSOVHGSA-N
MW575.23 g/mol
LogP6.67
Rot. Bonds7

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one (PubChem CID 19669296) has the molecular formula C25H18Br2FNO4 and a molecular weight of 575.23 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
PubChem CID19669296
Molecular FormulaC25H18Br2FNO4
Molecular Weight575.23 g/mol
Exact Mass572.96
IUPAC Name(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H18Br2FNO4/c1-2-31-22-13-16(11-20(27)23(22)32-14-15-7-9-17(28)10-8-15)12-21-25(30)33-24(29-21)18-5-3-4-6-19(18)26/h3-13H,2,14H2,1H3/b21-12-
InChIKeySOOSNFDSVXCFHD-MTJSOVHGSA-N
XLogP6.67
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.23
LogP ≤ 56.67
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)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669295
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669403
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668861
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670633
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669402
ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 19669537
(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-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668204
(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-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667869
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668963

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one (CID 19669296) is (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one?
The InChIKey is SOOSNFDSVXCFHD-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H18Br2FNO4/c1-2-31-22-13-16(11-20(27)23(22)32-14-15-7-9-17(28)10-8-15)12-21-25(30)33-24(29-21)18-5-3-4-6-19(18)26/h3-13H,2,14H2,1H3/b21-12-.
What are the key properties of (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one has a molecular weight of 575.23 g/mol, XLogP of 6.67, 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-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19669296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).