[2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

C31H22ClNO5 — CID 19665621

About [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

[2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19665621) has the molecular formula C31H22ClNO5 and a molecular weight of 523.97 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• PubChem CID: 19665621
• Molecular Formula: C31H22ClNO5
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.12
• IUPAC Name: [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H22ClNO5/c1-2-36-27-19-20(17-25(32)28(27)37-30(34)24-11-7-4-8-12-24)18-26-31(35)38-29(33-26)23-15-13-22(14-16-23)21-9-5-3-6-10-21/h3-19H,2H2,1H3/b26-18-
• InChIKey: QOUWOEXWAUDGKS-ITYLOYPMSA-N
• XLogP: 6.97
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19665621) is [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

What is the SMILES notation for [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The canonical SMILES for [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is CCOc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccccc1.

What is the InChIKey of [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The InChIKey is QOUWOEXWAUDGKS-ITYLOYPMSA-N. The full InChI is InChI=1S/C31H22ClNO5/c1-2-36-27-19-20(17-25(32)28(27)37-30(34)24-11-7-4-8-12-24)18-26-31(35)38-29(33-26)23-15-13-22(14-16-23)21-9-5-3-6-10-21/h3-19H,2H2,1H3/b26-18-.

What are the key properties of [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

[2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 523.97 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19665621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).