methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C31H31NO7 — CID 41100789

About methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 41100789) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 41100789
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C31H31NO7/c1-20-6-4-7-21(18-20)19-39-25-14-12-23(13-15-25)28(33)26-27(22-8-10-24(11-9-22)31(36)38-3)32(16-5-17-37-2)30(35)29(26)34/h4,6-15,18,27,33H,5,16-17,19H2,1-3H3/t27-/m1/s1
• InChIKey: KLDVKJOCHZGZDK-HHHXNRCGSA-N
• XLogP: 4.82
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 41100789) is methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is KLDVKJOCHZGZDK-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H31NO7/c1-20-6-4-7-21(18-20)19-39-25-14-12-23(13-15-25)28(33)26-27(22-8-10-24(11-9-22)31(36)38-3)32(16-5-17-37-2)30(35)29(26)34/h4,6-15,18,27,33H,5,16-17,19H2,1-3H3/t27-/m1/s1.

What are the key properties of methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 529.59 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 41100789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).