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

C19H16BrNO3 — CID 108936804

IUPAC(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1cccc(CCC2=N/C(=C/c3ccc(Br)cc3)C(=O)O2)c1
InChIInChI=1S/C19H16BrNO3/c1-23-16-4-2-3-13(11-16)7-10-18-21-17(19(22)24-18)12-14-5-8-15(20)9-6-14/h2-6,8-9,11-12H,7,10H2,1H3/b17-12+
InChIKeyYEWYJTBYEQXZRY-SFQUDFHCSA-N
MW386.25 g/mol
LogP4.39
Rot. Bonds5

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

(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108936804) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108936804
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1cccc(CCC2=N/C(=C/c3ccc(Br)cc3)C(=O)O2)c1
InChIInChI=1S/C19H16BrNO3/c1-23-16-4-2-3-13(11-16)7-10-18-21-17(19(22)24-18)12-14-5-8-15(20)9-6-14/h2-6,8-9,11-12H,7,10H2,1H3/b17-12+
InChIKeyYEWYJTBYEQXZRY-SFQUDFHCSA-N
XLogP4.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936454
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936500
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937091
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937617

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one (CID 108936804) is (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one is COc1cccc(CCC2=N/C(=C/c3ccc(Br)cc3)C(=O)O2)c1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is YEWYJTBYEQXZRY-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-23-16-4-2-3-13(11-16)7-10-18-21-17(19(22)24-18)12-14-5-8-15(20)9-6-14/h2-6,8-9,11-12H,7,10H2,1H3/b17-12+.
What are the key properties of (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 386.25 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108936804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).