[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate

C24H15ClN2O6 — CID 19662659

About [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate

[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 19662659) has the molecular formula C24H15ClN2O6 and a molecular weight of 462.85 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
• PubChem CID: 19662659
• Molecular Formula: C24H15ClN2O6
• Molecular Weight: 462.85 g/mol
• Exact Mass: 462.06
• IUPAC Name: [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
• SMILES: Cc1cccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccc(Cl)c([N+](=O)[O-])c4)OC3=O)cc2)c1
• InChI: InChI=1S/C24H15ClN2O6/c1-14-3-2-4-17(11-14)23(28)32-18-8-5-15(6-9-18)12-20-24(29)33-22(26-20)16-7-10-19(25)21(13-16)27(30)31/h2-13H,1H3/b20-12-
• InChIKey: UCFJDRNDKCKQSK-NDENLUEZSA-N
• XLogP: 5.12
• TPSA: 108.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.85
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate?

The IUPAC name of [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate (CID 19662659) is [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate.

What is the SMILES notation for [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate?

The canonical SMILES for [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccc(Cl)c([N+](=O)[O-])c4)OC3=O)cc2)c1.

What is the InChIKey of [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate?

The InChIKey is UCFJDRNDKCKQSK-NDENLUEZSA-N. The full InChI is InChI=1S/C24H15ClN2O6/c1-14-3-2-4-17(11-14)23(28)32-18-8-5-15(6-9-18)12-20-24(29)33-22(26-20)16-7-10-19(25)21(13-16)27(30)31/h2-13H,1H3/b20-12-.

What are the key properties of [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate?

[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 462.85 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 19662659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).