[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate

C33H26O7 — CID 24888798

About [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate

[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate (PubChem CID 24888798) has the molecular formula C33H26O7 and a molecular weight of 534.56 g/mol. Its IUPAC name is [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
• PubChem CID: 24888798
• Molecular Formula: C33H26O7
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.17
• IUPAC Name: [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C33H26O7/c1-37-30-21-23(15-19-28(30)39-32(35)25-9-5-3-6-10-25)13-17-27(34)18-14-24-16-20-29(31(22-24)38-2)40-33(36)26-11-7-4-8-12-26/h3-22H,1-2H3/b17-13+,18-14+
• InChIKey: JKMBNNIPRVHQQL-HBKJEHTGSA-N
• XLogP: 6.44
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate (CID 24888798) is [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate is COc1cc(/C=C/C(=O)/C=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate?

The InChIKey is JKMBNNIPRVHQQL-HBKJEHTGSA-N. The full InChI is InChI=1S/C33H26O7/c1-37-30-21-23(15-19-28(30)39-32(35)25-9-5-3-6-10-25)13-17-27(34)18-14-24-16-20-29(31(22-24)38-2)40-33(36)26-11-7-4-8-12-26/h3-22H,1-2H3/b17-13+,18-14+.

What are the key properties of [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate?

[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate has a molecular weight of 534.56 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 24888798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).