2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one

C19H16BrNO4 — CID 5106491

IUPAC2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccccc1C=C1N=C(c2ccc(OC)c(Br)c2)OC1=O
InChIInChI=1S/C19H16BrNO4/c1-3-24-16-7-5-4-6-12(16)11-15-19(22)25-18(21-15)13-8-9-17(23-2)14(20)10-13/h4-11H,3H2,1-2H3
InChIKeyRNJVRGHLOONPGF-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.20
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one

2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5106491) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5106491
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccccc1C=C1N=C(c2ccc(OC)c(Br)c2)OC1=O
InChIInChI=1S/C19H16BrNO4/c1-3-24-16-7-5-4-6-12(16)11-15-19(22)25-18(21-15)13-8-9-17(23-2)14(20)10-13/h4-11H,3H2,1-2H3
InChIKeyRNJVRGHLOONPGF-UHFFFAOYSA-N
XLogP4.20
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.20
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)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4Z)-2-(3-bromo-4-methoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6031240
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432374
(4E)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432372
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
2-(3,4-diethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4297611
(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1020366
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313262
(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2694649
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 5106491) is 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccccc1C=C1N=C(c2ccc(OC)c(Br)c2)OC1=O.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RNJVRGHLOONPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-3-24-16-7-5-4-6-12(16)11-15-19(22)25-18(21-15)13-8-9-17(23-2)14(20)10-13/h4-11H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 402.24 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5106491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).