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

C34H37NO6 — CID 102448759

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

[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate (PubChem CID 102448759) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
• PubChem CID: 102448759
• Molecular Formula: C34H37NO6
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.26
• IUPAC Name: [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
• SMILES: CCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
• InChI: InChI=1S/C34H37NO6/c1-2-3-4-5-6-7-8-9-25-40-31-21-13-27(14-22-31)16-24-34(37)41-32-12-10-11-28(26-32)15-23-33(36)29-17-19-30(20-18-29)35(38)39/h10-24,26H,2-9,25H2,1H3/b23-15+,24-16+
• InChIKey: MHJJWQIBOQCCGF-DFEHQXHXSA-N
• XLogP: 8.63
• TPSA: 95.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	8.63
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-decoxyphenyl)prop-2-enoate?

The IUPAC name of [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate (CID 102448759) is [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate is CCCCCCCCCCOc1ccc(/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-decoxyphenyl)prop-2-enoate?

The InChIKey is MHJJWQIBOQCCGF-DFEHQXHXSA-N. The full InChI is InChI=1S/C34H37NO6/c1-2-3-4-5-6-7-8-9-25-40-31-21-13-27(14-22-31)16-24-34(37)41-32-12-10-11-28(26-32)15-23-33(36)29-17-19-30(20-18-29)35(38)39/h10-24,26H,2-9,25H2,1H3/b23-15+,24-16+.

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

[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate has a molecular weight of 555.67 g/mol, XLogP of 8.63, 17 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-decoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102448759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).