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

C23H13Cl2NO4 — CID 5290247

IUPAC[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H13Cl2NO4/c24-17-7-3-15(4-8-17)21-20(23(28)30-26-21)13-14-1-11-19(12-2-14)29-22(27)16-5-9-18(25)10-6-16/h1-13H/b20-13+
InChIKeyAZNOABHQADOCLH-DEDYPNTBSA-N
MW438.27 g/mol
LogP5.56
Rot. Bonds4

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

[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 5290247) has the molecular formula C23H13Cl2NO4 and a molecular weight of 438.27 g/mol. Its IUPAC name is [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID5290247
Molecular FormulaC23H13Cl2NO4
Molecular Weight438.27 g/mol
Exact Mass437.02
IUPAC Name[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H13Cl2NO4/c24-17-7-3-15(4-8-17)21-20(23(28)30-26-21)13-14-1-11-19(12-2-14)29-22(27)16-5-9-18(25)10-6-16/h1-13H/b20-13+
InChIKeyAZNOABHQADOCLH-DEDYPNTBSA-N
XLogP5.56
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.27
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 5086203
[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3288875
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
CID 171131858
(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
methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate
CID 139254288
(4Z)-3-(4-chlorophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135472384
[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668176
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599696
(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 3736691
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 5290247) is [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is O=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is AZNOABHQADOCLH-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H13Cl2NO4/c24-17-7-3-15(4-8-17)21-20(23(28)30-26-21)13-14-1-11-19(12-2-14)29-22(27)16-5-9-18(25)10-6-16/h1-13H/b20-13+.
What are the key properties of [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 438.27 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 5290247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).