(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one

C24H16BrCl2NO4 — CID 19617416

IUPAC(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H16BrCl2NO4/c1-30-21-11-15(9-19(25)22(21)31-13-14-5-7-17(26)8-6-14)10-20-24(29)32-23(28-20)16-3-2-4-18(27)12-16/h2-12H,13H2,1H3/b20-10-
InChIKeyDUTPTIQGKCRYFL-JMIUGGIZSA-N
MW533.21 g/mol
LogP6.69
Rot. Bonds6

About (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one (PubChem CID 19617416) has the molecular formula C24H16BrCl2NO4 and a molecular weight of 533.21 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
PubChem CID19617416
Molecular FormulaC24H16BrCl2NO4
Molecular Weight533.21 g/mol
Exact Mass530.96
IUPAC Name(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H16BrCl2NO4/c1-30-21-11-15(9-19(25)22(21)31-13-14-5-7-17(26)8-6-14)10-20-24(29)32-23(28-20)16-3-2-4-18(27)12-16/h2-12H,13H2,1H3/b20-10-
InChIKeyDUTPTIQGKCRYFL-JMIUGGIZSA-N
XLogP6.69
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.21
LogP ≤ 56.69
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-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-bromophenyl)-1,3-oxazol-5-one
CID 19669761
(4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663714
(4Z)-4-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668481
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665497
(4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665549
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 2203886
(4Z)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665867
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19617425
4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 5081901
(4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669758
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667877
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17379357

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one (CID 19617416) is (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The InChIKey is DUTPTIQGKCRYFL-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H16BrCl2NO4/c1-30-21-11-15(9-19(25)22(21)31-13-14-5-7-17(26)8-6-14)10-20-24(29)32-23(28-20)16-3-2-4-18(27)12-16/h2-12H,13H2,1H3/b20-10-.
What are the key properties of (4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one has a molecular weight of 533.21 g/mol, XLogP of 6.69, 6 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-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19617416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).