2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C30H28N2O6 — CID 108706428

About 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108706428) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108706428
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4ccc(CC(=O)O)cc4)C3c3ccc(N(C)C)cc3)ccc2O1
• InChI: InChI=1S/C30H28N2O6/c1-17-14-21-16-20(8-13-24(21)38-17)28(35)26-27(19-6-11-22(12-7-19)31(2)3)32(30(37)29(26)36)23-9-4-18(5-10-23)15-25(33)34/h4-13,16-17,27,35H,14-15H2,1-3H3,(H,33,34)/b28-26-
• InChIKey: VYARKHIDGZGTFY-SGEDCAFJSA-N
• XLogP: 4.33
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	4.33
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)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108706428) is 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4ccc(CC(=O)O)cc4)C3c3ccc(N(C)C)cc3)ccc2O1.

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

The InChIKey is VYARKHIDGZGTFY-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-17-14-21-16-20(8-13-24(21)38-17)28(35)26-27(19-6-11-22(12-7-19)31(2)3)32(30(37)29(26)36)23-9-4-18(5-10-23)15-25(33)34/h4-13,16-17,27,35H,14-15H2,1-3H3,(H,33,34)/b28-26-.

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

2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 512.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108706428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).