2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C31H32N2O6 — CID 108706370

About 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108706370) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108706370
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C31H32N2O6/c1-19(2)18-39-25-7-5-6-22(17-25)29(36)27-28(21-10-14-23(15-11-21)32(3)4)33(31(38)30(27)37)24-12-8-20(9-13-24)16-26(34)35/h5-15,17,19,28,36H,16,18H2,1-4H3,(H,34,35)/b29-27-
• InChIKey: MEJXFRXYGGOODB-OHYPFYFLSA-N
• XLogP: 5.04
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108706370) is 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccc(N(C)C)cc2)c1.

What is the InChIKey of 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The InChIKey is MEJXFRXYGGOODB-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-19(2)18-39-25-7-5-6-22(17-25)29(36)27-28(21-10-14-23(15-11-21)32(3)4)33(31(38)30(27)37)24-12-8-20(9-13-24)16-26(34)35/h5-15,17,19,28,36H,16,18H2,1-4H3,(H,34,35)/b29-27-.

What are the key properties of 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 528.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108706370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).