[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C33H36N2O6 — CID 108696806

About [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108696806) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108696806
• Molecular Formula: C33H36N2O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1cccc(OC(C)=O)c1
• InChI: InChI=1S/C33H36N2O6/c1-5-34(6-2)17-18-35-30(25-13-10-14-27(20-25)41-23(4)36)29(32(38)33(35)39)31(37)26-15-16-28(22(3)19-26)40-21-24-11-8-7-9-12-24/h7-16,19-20,30,37H,5-6,17-18,21H2,1-4H3/b31-29+
• InChIKey: MYEFUKSIYCEZQC-OWWNRXNESA-N
• XLogP: 5.26
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.26
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 [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108696806) is [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1cccc(OC(C)=O)c1.

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

The InChIKey is MYEFUKSIYCEZQC-OWWNRXNESA-N. The full InChI is InChI=1S/C33H36N2O6/c1-5-34(6-2)17-18-35-30(25-13-10-14-27(20-25)41-23(4)36)29(32(38)33(35)39)31(37)26-15-16-28(22(3)19-26)40-21-24-11-8-7-9-12-24/h7-16,19-20,30,37H,5-6,17-18,21H2,1-4H3/b31-29+.

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

[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 556.66 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108696806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).