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

C31H28N2O9 — CID 126198889

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

[4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126198889) has the molecular formula C31H28N2O9 and a molecular weight of 572.57 g/mol. Its IUPAC name is [4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• PubChem CID: 126198889
• Molecular Formula: C31H28N2O9
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.18
• IUPAC Name: [4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• SMILES: CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c(OCC)c3)C(=O)O2)cc1OCC
• InChI: InChI=1S/C31H28N2O9/c1-4-38-25-14-12-22(19-28(25)40-6-3)30-32-24(31(35)42-30)17-21-10-13-26(27(18-21)39-5-2)41-29(34)15-11-20-8-7-9-23(16-20)33(36)37/h7-19H,4-6H2,1-3H3/b15-11+,24-17-
• InChIKey: DQHZLVICNSRSJT-CVGIPWMOSA-N
• XLogP: 5.75
• TPSA: 135.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The IUPAC name of [4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126198889) is [4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

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

The canonical SMILES for [4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c(OCC)c3)C(=O)O2)cc1OCC.

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

The InChIKey is DQHZLVICNSRSJT-CVGIPWMOSA-N. The full InChI is InChI=1S/C31H28N2O9/c1-4-38-25-14-12-22(19-28(25)40-6-3)30-32-24(31(35)42-30)17-21-10-13-26(27(18-21)39-5-2)41-29(34)15-11-20-8-7-9-23(16-20)33(36)37/h7-19H,4-6H2,1-3H3/b15-11+,24-17-.

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

[4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 572.57 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126198889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).