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

C32H33NO6 — CID 108718346

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

2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108718346) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108718346
• Molecular Formula: C32H33NO6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: CC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C32H33NO6/c1-19(2)39-25-8-6-7-22(18-25)29(36)27-28(21-11-13-23(14-12-21)32(3,4)5)33(31(38)30(27)37)24-15-9-20(10-16-24)17-26(34)35/h6-16,18-19,28,36H,17H2,1-5H3,(H,34,35)/b29-27-
• InChIKey: QWVDJRBZJZKKRT-OHYPFYFLSA-N
• XLogP: 6.02
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.02
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-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108718346) is 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CC(C)Oc1cccc(/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-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The InChIKey is QWVDJRBZJZKKRT-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H33NO6/c1-19(2)39-25-8-6-7-22(18-25)29(36)27-28(21-11-13-23(14-12-21)32(3,4)5)33(31(38)30(27)37)24-15-9-20(10-16-24)17-26(34)35/h6-16,18-19,28,36H,17H2,1-5H3,(H,34,35)/b29-27-.

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

2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 527.62 g/mol, XLogP of 6.02, 7 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-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108718346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).