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

C23H13ClN2O6 — CID 2269053

IUPAC[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
SMILESO=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H13ClN2O6/c24-17-7-2-5-15(12-17)21-25-20(23(28)32-21)11-14-4-1-9-19(10-14)31-22(27)16-6-3-8-18(13-16)26(29)30/h1-13H/b20-11-
InChIKeyPBDUKOBKVINTNE-JAIQZWGSSA-N
MW448.82 g/mol
LogP4.81
Rot. Bonds5

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

[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 2269053) has the molecular formula C23H13ClN2O6 and a molecular weight of 448.82 g/mol. Its IUPAC name is [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID2269053
Molecular FormulaC23H13ClN2O6
Molecular Weight448.82 g/mol
Exact Mass448.05
IUPAC Name[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
SMILESO=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H13ClN2O6/c24-17-7-2-5-15(12-17)21-25-20(23(28)32-21)11-14-4-1-9-19(10-14)31-22(27)16-6-3-8-18(13-16)26(29)30/h1-13H/b20-11-
InChIKeyPBDUKOBKVINTNE-JAIQZWGSSA-N
XLogP4.81
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.82
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 2301447
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 139030156
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19662659
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 126012828
4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1353613
(4E)-4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2199423

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate (CID 2269053) is [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate is O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is PBDUKOBKVINTNE-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H13ClN2O6/c24-17-7-2-5-15(12-17)21-25-20(23(28)32-21)11-14-4-1-9-19(10-14)31-22(27)16-6-3-8-18(13-16)26(29)30/h1-13H/b20-11-.
What are the key properties of [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 448.82 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 2269053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).