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

C17H10BrNO4 — CID 590818

IUPAC2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3c(c2)OCO3)=NC1=Cc1cccc(Br)c1
InChIInChI=1S/C17H10BrNO4/c18-12-3-1-2-10(6-12)7-13-17(20)23-16(19-13)11-4-5-14-15(8-11)22-9-21-14/h1-8H,9H2
InChIKeyHQQZJYWQJICAAS-UHFFFAOYSA-N
MW372.17 g/mol
LogP3.52
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 590818) has the molecular formula C17H10BrNO4 and a molecular weight of 372.17 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID590818
Molecular FormulaC17H10BrNO4
Molecular Weight372.17 g/mol
Exact Mass370.98
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3c(c2)OCO3)=NC1=Cc1cccc(Br)c1
InChIInChI=1S/C17H10BrNO4/c18-12-3-1-2-10(6-12)7-13-17(20)23-16(19-13)11-4-5-14-15(8-11)22-9-21-14/h1-8H,9H2
InChIKeyHQQZJYWQJICAAS-UHFFFAOYSA-N
XLogP3.52
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 53.52
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

2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2254285
(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 754025
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-bromo-3-pyridinyl)-1,3-oxazol-5-one
CID 46368593
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 20831569
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 4810515

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one (CID 590818) is 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc3c(c2)OCO3)=NC1=Cc1cccc(Br)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is HQQZJYWQJICAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO4/c18-12-3-1-2-10(6-12)7-13-17(20)23-16(19-13)11-4-5-14-15(8-11)22-9-21-14/h1-8H,9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one?
2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 372.17 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 590818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).