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

C19H14BrNO3 — CID 6990000

IUPAC4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C/C1=NC(=Cc2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C19H14BrNO3/c1-23-17-5-3-2-4-14(17)8-11-18-21-16(19(22)24-18)12-13-6-9-15(20)10-7-13/h2-12H,1H3/b11-8+,16-12?
InChIKeyGMQJCCPTUBYYFV-AHCHECIRSA-N
MW384.23 g/mol
LogP4.47
Rot. Bonds4

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

4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 6990000) has the molecular formula C19H14BrNO3 and a molecular weight of 384.23 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID6990000
Molecular FormulaC19H14BrNO3
Molecular Weight384.23 g/mol
Exact Mass383.02
IUPAC Name4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C/C1=NC(=Cc2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C19H14BrNO3/c1-23-17-5-3-2-4-14(17)8-11-18-21-16(19(22)24-18)12-13-6-9-15(20)10-7-13/h2-12H,1H3/b11-8+,16-12?
InChIKeyGMQJCCPTUBYYFV-AHCHECIRSA-N
XLogP4.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.47
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

4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 5099786
(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6039777
2-[2-(2-methoxyphenyl)ethenyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3302589
4-[(2-methoxyphenyl)methylidene]-2-(2-phenylethenyl)-1,3-oxazol-5-one
CID 4044485
(4E)-4-(dimethylaminomethylidene)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 915879
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 5195703
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346
4-[(4-chlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 4202958
4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5218050
(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one (CID 6990000) is 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one is COc1ccccc1/C=C/C1=NC(=Cc2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is GMQJCCPTUBYYFV-AHCHECIRSA-N. The full InChI is InChI=1S/C19H14BrNO3/c1-23-17-5-3-2-4-14(17)8-11-18-21-16(19(22)24-18)12-13-6-9-15(20)10-7-13/h2-12H,1H3/b11-8+,16-12?.
What are the key properties of 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one?
4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 384.23 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 6990000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).