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

C17H9BrClNO4 — CID 1110841

IUPAC2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)cc2)=NC1=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H9BrClNO4/c18-11-3-1-9(2-4-11)16-20-13(17(21)24-16)5-10-6-14-15(7-12(10)19)23-8-22-14/h1-7H,8H2
InChIKeyDPRSVKPLOLCMAV-UHFFFAOYSA-N
MW406.62 g/mol
LogP4.18
Rot. Bonds2

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

2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 1110841) has the molecular formula C17H9BrClNO4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
PubChem CID1110841
Molecular FormulaC17H9BrClNO4
Molecular Weight406.62 g/mol
Exact Mass404.94
IUPAC Name2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)cc2)=NC1=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H9BrClNO4/c18-11-3-1-9(2-4-11)16-20-13(17(21)24-16)5-10-6-14-15(7-12(10)19)23-8-22-14/h1-7H,8H2
InChIKeyDPRSVKPLOLCMAV-UHFFFAOYSA-N
XLogP4.18
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.18
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

4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740091
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5399512
(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6156533
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2254285
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663158
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667228
(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 1354625
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
2-(4-bromophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4114586
[4-bromo-2-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6310839

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (CID 1110841) is 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Br)cc2)=NC1=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is DPRSVKPLOLCMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClNO4/c18-11-3-1-9(2-4-11)16-20-13(17(21)24-16)5-10-6-14-15(7-12(10)19)23-8-22-14/h1-7H,8H2.
What are the key properties of 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 406.62 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1110841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).