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

C30H27NO7 — CID 108718389

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

2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108718389) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108718389
• Molecular Formula: C30H27NO7
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1
• InChI: InChI=1S/C30H27NO7/c1-30(2,3)20-9-6-18(7-10-20)26-25(27(34)19-8-13-22-23(15-19)38-16-37-22)28(35)29(36)31(26)21-11-4-17(5-12-21)14-24(32)33/h4-13,15,26,34H,14,16H2,1-3H3,(H,32,33)/b27-25-
• InChIKey: NERUTRMPMKJZJA-RFBIWTDZSA-N
• XLogP: 4.97
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.97
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)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108718389) is 2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1.

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

The InChIKey is NERUTRMPMKJZJA-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H27NO7/c1-30(2,3)20-9-6-18(7-10-20)26-25(27(34)19-8-13-22-23(15-19)38-16-37-22)28(35)29(36)31(26)21-11-4-17(5-12-21)14-24(32)33/h4-13,15,26,34H,14,16H2,1-3H3,(H,32,33)/b27-25-.

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

2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 513.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108718389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).