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

C30H29NO6 — CID 108718330

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

2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108718330) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108718330
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H29NO6/c1-30(2,3)20-13-11-19(12-14-20)26-25(27(34)22-7-5-6-8-23(22)37-4)28(35)29(36)31(26)21-15-9-18(10-16-21)17-24(32)33/h5-16,26,34H,17H2,1-4H3,(H,32,33)/b27-25-
• InChIKey: UTYXRQGIGUGLCE-RFBIWTDZSA-N
• XLogP: 5.25
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.25
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-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108718330) is 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is UTYXRQGIGUGLCE-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H29NO6/c1-30(2,3)20-13-11-19(12-14-20)26-25(27(34)22-7-5-6-8-23(22)37-4)28(35)29(36)31(26)21-15-9-18(10-16-21)17-24(32)33/h5-16,26,34H,17H2,1-4H3,(H,32,33)/b27-25-.

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

2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 499.56 g/mol, XLogP of 5.25, 6 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-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108718330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).