2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one

C18H9BrN2O4 — CID 4083180

IUPAC2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cncc(Br)c2)=NC1=Cc1coc2ccccc2c1=O
InChIInChI=1S/C18H9BrN2O4/c19-12-5-10(7-20-8-12)17-21-14(18(23)25-17)6-11-9-24-15-4-2-1-3-13(15)16(11)22/h1-9H
InChIKeyXPQJYZDJSMWPQB-UHFFFAOYSA-N
MW397.18 g/mol
LogP3.30
Rot. Bonds2

About 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one

2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 4083180) has the molecular formula C18H9BrN2O4 and a molecular weight of 397.18 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
PubChem CID4083180
Molecular FormulaC18H9BrN2O4
Molecular Weight397.18 g/mol
Exact Mass395.97
IUPAC Name2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cncc(Br)c2)=NC1=Cc1coc2ccccc2c1=O
InChIInChI=1S/C18H9BrN2O4/c19-12-5-10(7-20-8-12)17-21-14(18(23)25-17)6-11-9-24-15-4-2-1-3-13(15)16(11)22/h1-9H
InChIKeyXPQJYZDJSMWPQB-UHFFFAOYSA-N
XLogP3.30
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6512926
2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4203641
(4Z)-2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6523640
2-(5-bromo-3-pyridinyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3256853
2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 5056371
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 3391184
(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 6990824
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 6139074
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-bromo-3-pyridinyl)-1,3-oxazol-5-one
CID 46368593
(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6040423
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one (CID 4083180) is 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cncc(Br)c2)=NC1=Cc1coc2ccccc2c1=O.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XPQJYZDJSMWPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrN2O4/c19-12-5-10(7-20-8-12)17-21-14(18(23)25-17)6-11-9-24-15-4-2-1-3-13(15)16(11)22/h1-9H.
What are the key properties of 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 397.18 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4083180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).