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

C18H11BrClNO4 — CID 6156533

IUPAC(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)O2)ccc1Br
InChIInChI=1S/C18H11BrClNO4/c1-9-4-10(2-3-12(9)19)17-21-14(18(22)25-17)5-11-6-15-16(7-13(11)20)24-8-23-15/h2-7H,8H2,1H3/b14-5-
InChIKeyBCIDDAHOLYPKAO-RZNTYIFUSA-N
MW420.65 g/mol
LogP4.48
Rot. Bonds2

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

(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6156533) has the molecular formula C18H11BrClNO4 and a molecular weight of 420.65 g/mol. Its IUPAC name is (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6156533
Molecular FormulaC18H11BrClNO4
Molecular Weight420.65 g/mol
Exact Mass418.96
IUPAC Name(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)O2)ccc1Br
InChIInChI=1S/C18H11BrClNO4/c1-9-4-10(2-3-12(9)19)17-21-14(18(22)25-17)5-11-6-15-16(7-13(11)20)24-8-23-15/h2-7H,8H2,1H3/b14-5-
InChIKeyBCIDDAHOLYPKAO-RZNTYIFUSA-N
XLogP4.48
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 54.48
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
2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 1110841
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667228
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5399512
(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-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one
CID 6116552
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663158
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 1354625
(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 9394541
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (CID 6156533) is (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)O2)ccc1Br.
What is the InChIKey of (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is BCIDDAHOLYPKAO-RZNTYIFUSA-N. The full InChI is InChI=1S/C18H11BrClNO4/c1-9-4-10(2-3-12(9)19)17-21-14(18(22)25-17)5-11-6-15-16(7-13(11)20)24-8-23-15/h2-7H,8H2,1H3/b14-5-.
What are the key properties of (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 420.65 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6156533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).