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

C30H27NO6 — CID 108687578

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

[4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687578) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is [4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108687578
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: [4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C30H27NO6/c1-16-11-17(2)13-23(12-16)31-27(20-5-8-24(9-6-20)37-19(4)32)26(29(34)30(31)35)28(33)21-7-10-25-22(15-21)14-18(3)36-25/h5-13,15,18,27,33H,14H2,1-4H3/b28-26-
• InChIKey: GOXLSQABVKMFTM-SGEDCAFJSA-N
• XLogP: 5.18
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687578) is [4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

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

The canonical SMILES for [4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1.

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

The InChIKey is GOXLSQABVKMFTM-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H27NO6/c1-16-11-17(2)13-23(12-16)31-27(20-5-8-24(9-6-20)37-19(4)32)26(29(34)30(31)35)28(33)21-7-10-25-22(15-21)14-18(3)36-25/h5-13,15,18,27,33H,14H2,1-4H3/b28-26-.

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

[4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 497.55 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).