[4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C29H27NO7 — CID 108687431

About [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687431) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108687431
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(OC(C)=O)cc2)c1
• InChI: InChI=1S/C29H27NO7/c1-4-15-36-24-10-5-7-20(16-24)27(32)25-26(19-11-13-22(14-12-19)37-18(2)31)30(29(34)28(25)33)21-8-6-9-23(17-21)35-3/h5-14,16-17,26,32H,4,15H2,1-3H3/b27-25+
• InChIKey: FCBTZIVCKFYGFV-IMVLJIQESA-N
• XLogP: 5.04
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687431) is [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The canonical SMILES for [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(OC(C)=O)cc2)c1.

What is the InChIKey of [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The InChIKey is FCBTZIVCKFYGFV-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27NO7/c1-4-15-36-24-10-5-7-20(16-24)27(32)25-26(19-11-13-22(14-12-19)37-18(2)31)30(29(34)28(25)33)21-8-6-9-23(17-21)35-3/h5-14,16-17,26,32H,4,15H2,1-3H3/b27-25+.

What are the key properties of [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

[4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 501.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).