2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C33H33NO5 — CID 108718359

About 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108718359) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108718359
• Molecular Formula: C33H33NO5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1
• InChI: InChI=1S/C33H33NO5/c1-33(2,3)25-14-12-22(13-15-25)29-28(30(37)24-11-10-21-6-4-5-7-23(21)19-24)31(38)32(39)34(29)26-16-8-20(9-17-26)18-27(35)36/h8-17,19,29,37H,4-7,18H2,1-3H3,(H,35,36)/b30-28-
• InChIKey: ZMJSAOWZVWMENX-HYOGKJQXSA-N
• XLogP: 6.12
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108718359) is 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The InChIKey is ZMJSAOWZVWMENX-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H33NO5/c1-33(2,3)25-14-12-22(13-15-25)29-28(30(37)24-11-10-21-6-4-5-7-23(21)19-24)31(38)32(39)34(29)26-16-8-20(9-17-26)18-27(35)36/h8-17,19,29,37H,4-7,18H2,1-3H3,(H,35,36)/b30-28-.

What are the key properties of 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 523.63 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108718359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).