2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one

C21H15Cl2NO3 — CID 5195703

IUPAC2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1C=CC=C1N=C(C=Cc2ccc(Cl)cc2Cl)OC1=O
InChIInChI=1S/C21H15Cl2NO3/c1-26-19-8-3-2-5-15(19)6-4-7-18-21(25)27-20(24-18)12-10-14-9-11-16(22)13-17(14)23/h2-13H,1H3
InChIKeyOWVUHORDRIFXQJ-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.57
Rot. Bonds5

About 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one

2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 5195703) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
PubChem CID5195703
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Name2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1C=CC=C1N=C(C=Cc2ccc(Cl)cc2Cl)OC1=O
InChIInChI=1S/C21H15Cl2NO3/c1-26-19-8-3-2-5-15(19)6-4-7-18-21(25)27-20(24-18)12-10-14-9-11-16(22)13-17(14)23/h2-13H,1H3
InChIKeyOWVUHORDRIFXQJ-UHFFFAOYSA-N
XLogP5.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.57
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

2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 5185948
2-(2-chlorophenyl)-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 3970838
(4E)-4-(dimethylaminomethylidene)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 915879
(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6039777
4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 6990000
2-(3,5-dimethoxyphenyl)-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 5093002
(4Z)-2-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6520823
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 4674558
(4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 6530991
4-[(2-methoxyphenyl)methylidene]-2-(2-phenylethenyl)-1,3-oxazol-5-one
CID 4044485
4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 5099786
2-[2-(2-methoxyphenyl)ethenyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3302589

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one (CID 5195703) is 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one is COc1ccccc1C=CC=C1N=C(C=Cc2ccc(Cl)cc2Cl)OC1=O.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The InChIKey is OWVUHORDRIFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c1-26-19-8-3-2-5-15(19)6-4-7-18-21(25)27-20(24-18)12-10-14-9-11-16(22)13-17(14)23/h2-13H,1H3.
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one?
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 400.26 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5195703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).