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

C19H16BrNO4 — CID 6241341

IUPAC(4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cc(Br)ccc3OC)OC2=O)cc1
InChIInChI=1S/C19H16BrNO4/c1-3-24-14-7-4-12(5-8-14)10-16-19(22)25-18(21-16)15-11-13(20)6-9-17(15)23-2/h4-11H,3H2,1-2H3/b16-10+
InChIKeyROJKLBWXPXXZNK-MHWRWJLKSA-N
MW402.24 g/mol
LogP4.20
Rot. Bonds5

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

(4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6241341) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6241341
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cc(Br)ccc3OC)OC2=O)cc1
InChIInChI=1S/C19H16BrNO4/c1-3-24-14-7-4-12(5-8-14)10-16-19(22)25-18(21-16)15-11-13(20)6-9-17(15)23-2/h4-11H,3H2,1-2H3/b16-10+
InChIKeyROJKLBWXPXXZNK-MHWRWJLKSA-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

2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 6242802
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009420
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6040423
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6241341) is (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2/N=C(c3cc(Br)ccc3OC)OC2=O)cc1.
What is the InChIKey of (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ROJKLBWXPXXZNK-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-3-24-14-7-4-12(5-8-14)10-16-19(22)25-18(21-16)15-11-13(20)6-9-17(15)23-2/h4-11H,3H2,1-2H3/b16-10+.
What are the key properties of (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-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 (4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6241341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).