4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C30H31NO6 — CID 3697530

About 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 3697530) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 3697530
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)C1c1cccc(OC)c1
• InChI: InChI=1S/C30H31NO6/c1-20-7-4-8-21(17-20)19-37-24-13-11-22(12-14-24)28(32)26-27(23-9-5-10-25(18-23)36-3)31(15-6-16-35-2)30(34)29(26)33/h4-5,7-14,17-18,27,32H,6,15-16,19H2,1-3H3
• InChIKey: MNMOJTDJJDCDGK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.04
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': '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 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 3697530) is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)C1c1cccc(OC)c1.

What is the InChIKey of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is MNMOJTDJJDCDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-20-7-4-8-21(17-20)19-37-24-13-11-22(12-14-24)28(32)26-27(23-9-5-10-25(18-23)36-3)31(15-6-16-35-2)30(34)29(26)33/h4-5,7-14,17-18,27,32H,6,15-16,19H2,1-3H3.

What are the key properties of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3697530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).