(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C19H16BrNO4 — CID 9313670

IUPAC(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2\N=C(c3ccccc3Br)OC2=O)c1OC
InChIInChI=1S/C19H16BrNO4/c1-3-24-16-10-6-7-12(17(16)23-2)11-15-19(22)25-18(21-15)13-8-4-5-9-14(13)20/h4-11H,3H2,1-2H3/b15-11-
InChIKeyXEHDRLVGURJGBB-PTNGSMBKSA-N
MW402.24 g/mol
LogP4.20
Rot. Bonds5

About (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 9313670) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID9313670
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2\N=C(c3ccccc3Br)OC2=O)c1OC
InChIInChI=1S/C19H16BrNO4/c1-3-24-16-10-6-7-12(17(16)23-2)11-15-19(22)25-18(21-15)13-8-4-5-9-14(13)20/h4-11H,3H2,1-2H3/b15-11-
InChIKeyXEHDRLVGURJGBB-PTNGSMBKSA-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)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669487
2-(2-bromophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 603898
(4Z)-2-(2-chlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19664388
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715
(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
(4Z)-2-(2-bromophenyl)-4-[[2-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669382
(4Z)-4-[[2-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19669155
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
(4E)-2-(2-bromophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1004822
(4Z)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 9313670) is (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1cccc(/C=C2\N=C(c3ccccc3Br)OC2=O)c1OC.
What is the InChIKey of (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XEHDRLVGURJGBB-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-3-24-16-10-6-7-12(17(16)23-2)11-15-19(22)25-18(21-15)13-8-4-5-9-14(13)20/h4-11H,3H2,1-2H3/b15-11-.
What are the key properties of (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)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 (4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 9313670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).