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

C33H35NO6 — CID 108718345

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

2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108718345) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108718345
• Molecular Formula: C33H35NO6
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.25
• IUPAC Name: 2-[4-[(3Z)-2-(4-tert-butylphenyl)-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(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C33H35NO6/c1-20(2)19-40-26-8-6-7-23(18-26)30(37)28-29(22-11-13-24(14-12-22)33(3,4)5)34(32(39)31(28)38)25-15-9-21(10-16-25)17-27(35)36/h6-16,18,20,29,37H,17,19H2,1-5H3,(H,35,36)/b30-28-
• InChIKey: WVQDJLAKMOBQMV-HYOGKJQXSA-N
• XLogP: 6.27
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108718345) is 2-[4-[(3Z)-2-(4-tert-butylphenyl)-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-tert-butylphenyl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(3Z)-2-(4-tert-butylphenyl)-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(C(C)(C)C)cc2)c1.

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

The InChIKey is WVQDJLAKMOBQMV-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H35NO6/c1-20(2)19-40-26-8-6-7-23(18-26)30(37)28-29(22-11-13-24(14-12-22)33(3,4)5)34(32(39)31(28)38)25-15-9-21(10-16-25)17-27(35)36/h6-16,18,20,29,37H,17,19H2,1-5H3,(H,35,36)/b30-28-.

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

2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 541.64 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108718345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).