[2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate

C23H12Cl3NO4 — CID 126200286

IUPAC[2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C1OC(c2ccccc2Cl)=N/C1=C\c1ccccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H12Cl3NO4/c24-14-9-10-16(18(26)12-14)22(28)30-20-8-4-1-5-13(20)11-19-23(29)31-21(27-19)15-6-2-3-7-17(15)25/h1-12H/b19-11-
InChIKeyMYYCDJBKMCCEPY-ODLFYWEKSA-N
MW472.71 g/mol
LogP6.21
Rot. Bonds4

About [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126200286) has the molecular formula C23H12Cl3NO4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126200286
Molecular FormulaC23H12Cl3NO4
Molecular Weight472.71 g/mol
Exact Mass470.98
IUPAC Name[2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C1OC(c2ccccc2Cl)=N/C1=C\c1ccccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H12Cl3NO4/c24-14-9-10-16(18(26)12-14)22(28)30-20-8-4-1-5-13(20)11-19-23(29)31-21(27-19)15-6-2-3-7-17(15)25/h1-12H/b19-11-
InChIKeyMYYCDJBKMCCEPY-ODLFYWEKSA-N
XLogP6.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4Z)-2-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6520823
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
[2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19670415
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
(4Z)-2-(2,4-dichlorophenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670108
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126198523
[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2897192
[4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5217522
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19673948
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate
CID 21216694

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126200286) is [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is MYYCDJBKMCCEPY-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H12Cl3NO4/c24-14-9-10-16(18(26)12-14)22(28)30-20-8-4-1-5-13(20)11-19-23(29)31-21(27-19)15-6-2-3-7-17(15)25/h1-12H/b19-11-.
What are the key properties of [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 472.71 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126200286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).