methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C29H27NO7 — CID 108681880

About methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108681880) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108681880
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C29H27NO7/c1-17(2)37-23-9-5-7-20(16-23)27(33)25-26(19-6-4-8-22(31)15-19)30(29(35)28(25)34)21-12-10-18(11-13-21)14-24(32)36-3/h4-13,15-17,26,31,33H,14H2,1-3H3/b27-25-
• InChIKey: SDIFCVQBTQDWHV-RFBIWTDZSA-N
• XLogP: 4.52
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108681880) is methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccc(O)c2)cc1.

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

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

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

methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 501.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108681880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).