(4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

C20H11Cl3N2O4 — CID 5384275

IUPAC(4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1onc(-c2ccccc2Cl)c1C1=N/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)O1
InChIInChI=1S/C20H11Cl3N2O4/c1-9-16(17(25-29-9)12-4-2-3-5-13(12)22)19-24-15(20(27)28-19)7-10-6-11(21)8-14(23)18(10)26/h2-8,26H,1H3/b15-7+
InChIKeyOUPLSFAPONKZAR-VIZOYTHASA-N
MW449.68 g/mol
LogP5.66
Rot. Bonds3

About (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5384275) has the molecular formula C20H11Cl3N2O4 and a molecular weight of 449.68 g/mol. Its IUPAC name is (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5384275
Molecular FormulaC20H11Cl3N2O4
Molecular Weight449.68 g/mol
Exact Mass447.98
IUPAC Name(4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1onc(-c2ccccc2Cl)c1C1=N/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)O1
InChIInChI=1S/C20H11Cl3N2O4/c1-9-16(17(25-29-9)12-4-2-3-5-13(12)22)19-24-15(20(27)28-19)7-10-6-11(21)8-14(23)18(10)26/h2-8,26H,1H3/b15-7+
InChIKeyOUPLSFAPONKZAR-VIZOYTHASA-N
XLogP5.66
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (CID 5384275) is (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is Cc1onc(-c2ccccc2Cl)c1C1=N/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)O1.
What is the InChIKey of (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is OUPLSFAPONKZAR-VIZOYTHASA-N. The full InChI is InChI=1S/C20H11Cl3N2O4/c1-9-16(17(25-29-9)12-4-2-3-5-13(12)22)19-24-15(20(27)28-19)7-10-6-11(21)8-14(23)18(10)26/h2-8,26H,1H3/b15-7+.
What are the key properties of (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 449.68 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-4-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5384275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).