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

C29H27NO7 — CID 108667642

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

2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108667642) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108667642
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccccc2OC)c1
• InChI: InChI=1S/C29H27NO7/c1-3-15-37-21-8-6-7-19(17-21)27(33)25-26(22-9-4-5-10-23(22)36-2)30(29(35)28(25)34)20-13-11-18(12-14-20)16-24(31)32/h4-14,17,26,33H,3,15-16H2,1-2H3,(H,31,32)/b27-25-
• InChIKey: ZMRBQQWIGJTPNU-RFBIWTDZSA-N
• XLogP: 4.74
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.74
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-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108667642) is 2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccccc2OC)c1.

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

The InChIKey is ZMRBQQWIGJTPNU-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27NO7/c1-3-15-37-21-8-6-7-19(17-21)27(33)25-26(22-9-4-5-10-23(22)36-2)30(29(35)28(25)34)20-13-11-18(12-14-20)16-24(31)32/h4-14,17,26,33H,3,15-16H2,1-2H3,(H,31,32)/b27-25-.

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

2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 501.54 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108667642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).