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

C23H13ClN2O6 — CID 5086203

IUPAC[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C1ON=C(c2ccc(Cl)cc2)C1=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H13ClN2O6/c24-17-7-3-15(4-8-17)21-20(23(28)32-25-21)13-14-1-11-19(12-2-14)31-22(27)16-5-9-18(10-6-16)26(29)30/h1-13H
InChIKeyDUJNXQCHXZYQLM-UHFFFAOYSA-N
MW448.82 g/mol
LogP4.81
Rot. Bonds5

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

[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 5086203) has the molecular formula C23H13ClN2O6 and a molecular weight of 448.82 g/mol. Its IUPAC name is [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID5086203
Molecular FormulaC23H13ClN2O6
Molecular Weight448.82 g/mol
Exact Mass448.05
IUPAC Name[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C1ON=C(c2ccc(Cl)cc2)C1=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H13ClN2O6/c24-17-7-3-15(4-8-17)21-20(23(28)32-25-21)13-14-1-11-19(12-2-14)31-22(27)16-5-9-18(10-6-16)26(29)30/h1-13H
InChIKeyDUJNXQCHXZYQLM-UHFFFAOYSA-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': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 5290247
[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3288875
(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
CID 2177190
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 168599695
(4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
CID 139254268
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126196153
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
CID 10717249
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
CID 678393

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate (CID 5086203) is [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate is O=C1ON=C(c2ccc(Cl)cc2)C1=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is DUJNXQCHXZYQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O6/c24-17-7-3-15(4-8-17)21-20(23(28)32-25-21)13-14-1-11-19(12-2-14)31-22(27)16-5-9-18(10-6-16)26(29)30/h1-13H.
What are the key properties of [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate?
[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-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 [4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 5086203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).