propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C30H29NO7 — CID 108708701

About propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108708701) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108708701
• Molecular Formula: C30H29NO7
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.19
• IUPAC Name: propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCCC)c3)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C30H29NO7/c1-3-16-37-24-7-5-6-21(18-24)27(33)25-26(19-10-14-23(32)15-11-19)31(29(35)28(25)34)22-12-8-20(9-13-22)30(36)38-17-4-2/h5-15,18,26,32-33H,3-4,16-17H2,1-2H3/b27-25+
• InChIKey: SQTKQPMGKHWYLF-IMVLJIQESA-N
• XLogP: 5.37
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108708701) is propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCCC)c3)C2c2ccc(O)cc2)cc1.

What is the InChIKey of propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is SQTKQPMGKHWYLF-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO7/c1-3-16-37-24-7-5-6-21(18-24)27(33)25-26(19-10-14-23(32)15-11-19)31(29(35)28(25)34)22-12-8-20(9-13-22)30(36)38-17-4-2/h5-15,18,26,32-33H,3-4,16-17H2,1-2H3/b27-25+.

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

propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 515.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108708701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).