[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate

C28H25NO6 — CID 102448753

About [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate

[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate (PubChem CID 102448753) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate
• PubChem CID: 102448753
• Molecular Formula: C28H25NO6
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.17
• IUPAC Name: [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate
• SMILES: CCCCOc1ccc(/C=C/C(=O)Oc2cccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
• InChI: InChI=1S/C28H25NO6/c1-2-3-19-34-25-15-7-21(8-16-25)10-18-28(31)35-26-6-4-5-22(20-26)9-17-27(30)23-11-13-24(14-12-23)29(32)33/h4-18,20H,2-3,19H2,1H3/b17-9+,18-10+
• InChIKey: AVHRYIOYRVPEET-BEQMOXJMSA-N
• XLogP: 6.29
• TPSA: 95.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate?

The IUPAC name of [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate (CID 102448753) is [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate?

The canonical SMILES for [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)Oc2cccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1.

What is the InChIKey of [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate?

The InChIKey is AVHRYIOYRVPEET-BEQMOXJMSA-N. The full InChI is InChI=1S/C28H25NO6/c1-2-3-19-34-25-15-7-21(8-16-25)10-18-28(31)35-26-6-4-5-22(20-26)9-17-27(30)23-11-13-24(14-12-23)29(32)33/h4-18,20H,2-3,19H2,1H3/b17-9+,18-10+.

What are the key properties of [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate?

[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate has a molecular weight of 471.51 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102448753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).