4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one

C17H8BrCl2NO4 — CID 1354625

IUPAC4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(Cl)ccc2Cl)=NC1=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H8BrCl2NO4/c18-11-6-15-14(23-7-24-15)4-8(11)3-13-17(22)25-16(21-13)10-5-9(19)1-2-12(10)20/h1-6H,7H2
InChIKeyNCNOYGHUCBMXQN-UHFFFAOYSA-N
MW441.06 g/mol
LogP4.83
Rot. Bonds2

About 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one

4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 1354625) has the molecular formula C17H8BrCl2NO4 and a molecular weight of 441.06 g/mol. Its IUPAC name is 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
PubChem CID1354625
Molecular FormulaC17H8BrCl2NO4
Molecular Weight441.06 g/mol
Exact Mass438.90
IUPAC Name4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(Cl)ccc2Cl)=NC1=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H8BrCl2NO4/c18-11-6-15-14(23-7-24-15)4-8(11)3-13-17(22)25-16(21-13)10-5-9(19)1-2-12(10)20/h1-6H,7H2
InChIKeyNCNOYGHUCBMXQN-UHFFFAOYSA-N
XLogP4.83
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.06
LogP ≤ 54.83
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-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2254285
2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 1110841
(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6156533
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5399512
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740091
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 4126227
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 3915691
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663158
2-(2,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4241697
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 2875503
4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 5145611

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one (CID 1354625) is 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cc(Cl)ccc2Cl)=NC1=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The InChIKey is NCNOYGHUCBMXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrCl2NO4/c18-11-6-15-14(23-7-24-15)4-8(11)3-13-17(22)25-16(21-13)10-5-9(19)1-2-12(10)20/h1-6H,7H2.
What are the key properties of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 441.06 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 1354625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).