[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C27H19ClN2O7 — CID 126198811

About [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126198811) has the molecular formula C27H19ClN2O7 and a molecular weight of 518.91 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 126198811
• Molecular Formula: C27H19ClN2O7
• Molecular Weight: 518.91 g/mol
• Exact Mass: 518.09
• IUPAC Name: [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
• InChI: InChI=1S/C27H19ClN2O7/c1-2-35-24-16-18(5-13-23(24)36-25(31)14-6-17-3-9-20(28)10-4-17)15-22-27(32)37-26(29-22)19-7-11-21(12-8-19)30(33)34/h3-16H,2H2,1H3/b14-6+,22-15-
• InChIKey: YUFPTJFBTRIUOG-BYHXYDORSA-N
• XLogP: 5.61
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.91
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126198811) is [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The canonical SMILES for [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1.

What is the InChIKey of [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is YUFPTJFBTRIUOG-BYHXYDORSA-N. The full InChI is InChI=1S/C27H19ClN2O7/c1-2-35-24-16-18(5-13-23(24)36-25(31)14-6-17-3-9-20(28)10-4-17)15-22-27(32)37-26(29-22)19-7-11-21(12-8-19)30(33)34/h3-16H,2H2,1H3/b14-6+,22-15-.

What are the key properties of [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 518.91 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126198811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).