[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate

C19H13Cl2NO5 — CID 1080171

IUPAC[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C19H13Cl2NO5/c1-10(23)26-16-6-3-11(8-17(16)25-2)7-15-19(24)27-18(22-15)13-5-4-12(20)9-14(13)21/h3-9H,1-2H3/b15-7+
InChIKeyDKDBUOQVOGRQKZ-VIZOYTHASA-N
MW406.22 g/mol
LogP4.27
Rot. Bonds4

About [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate

[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 1080171) has the molecular formula C19H13Cl2NO5 and a molecular weight of 406.22 g/mol. Its IUPAC name is [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID1080171
Molecular FormulaC19H13Cl2NO5
Molecular Weight406.22 g/mol
Exact Mass405.02
IUPAC Name[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C19H13Cl2NO5/c1-10(23)26-16-6-3-11(8-17(16)25-2)7-15-19(24)27-18(22-15)13-5-4-12(20)9-14(13)21/h3-9H,1-2H3/b15-7+
InChIKeyDKDBUOQVOGRQKZ-VIZOYTHASA-N
XLogP4.27
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2376209
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 6536667
ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19670371
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670161
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 126011364
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4125813
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126064308

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate (CID 1080171) is [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is DKDBUOQVOGRQKZ-VIZOYTHASA-N. The full InChI is InChI=1S/C19H13Cl2NO5/c1-10(23)26-16-6-3-11(8-17(16)25-2)7-15-19(24)27-18(22-15)13-5-4-12(20)9-14(13)21/h3-9H,1-2H3/b15-7+.
What are the key properties of [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 406.22 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1080171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).