[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C23H26N2O5 — CID 7852552

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852552) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 7852552
• Molecular Formula: C23H26N2O5
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.18
• IUPAC Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H26N2O5/c1-15(2)19-6-5-7-20(16(3)4)23(19)24-21(26)14-30-22(27)13-10-17-8-11-18(12-9-17)25(28)29/h5-13,15-16H,14H2,1-4H3,(H,24,26)/b13-10+
• InChIKey: KMKULXHRXBLVMM-JLHYYAGUSA-N
• XLogP: 5.04
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852552) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is KMKULXHRXBLVMM-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15(2)19-6-5-7-20(16(3)4)23(19)24-21(26)14-30-22(27)13-10-17-8-11-18(12-9-17)25(28)29/h5-13,15-16H,14H2,1-4H3,(H,24,26)/b13-10+.

What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).