4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one

C18H12BrCl2NO4 — CID 2875503

IUPAC4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3cc(Cl)ccc3Cl)OC2=O)cc(Br)c1OC
InChIInChI=1S/C18H12BrCl2NO4/c1-24-15-7-9(5-12(19)16(15)25-2)6-14-18(23)26-17(22-14)11-8-10(20)3-4-13(11)21/h3-8H,1-2H3
InChIKeySFNQDLVXBCHMQT-UHFFFAOYSA-N
MW457.11 g/mol
LogP5.12
Rot. Bonds4

About 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one

4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 2875503) has the molecular formula C18H12BrCl2NO4 and a molecular weight of 457.11 g/mol. Its IUPAC name is 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
PubChem CID2875503
Molecular FormulaC18H12BrCl2NO4
Molecular Weight457.11 g/mol
Exact Mass454.93
IUPAC Name4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3cc(Cl)ccc3Cl)OC2=O)cc(Br)c1OC
InChIInChI=1S/C18H12BrCl2NO4/c1-24-15-7-9(5-12(19)16(15)25-2)6-14-18(23)26-17(22-14)11-8-10(20)3-4-13(11)21/h3-8H,1-2H3
InChIKeySFNQDLVXBCHMQT-UHFFFAOYSA-N
XLogP5.12
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.11
LogP ≤ 55.12
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-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
CID 1220331
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673605
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19617425
(4Z)-4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673689
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216687
(4Z)-4-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 19617406
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 2204001
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 94848992

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one (CID 2875503) is 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3cc(Cl)ccc3Cl)OC2=O)cc(Br)c1OC.
What is the InChIKey of 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The InChIKey is SFNQDLVXBCHMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl2NO4/c1-24-15-7-9(5-12(19)16(15)25-2)6-14-18(23)26-17(22-14)11-8-10(20)3-4-13(11)21/h3-8H,1-2H3.
What are the key properties of 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 457.11 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2875503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).