1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C31H42N2O6 — CID 4512690

About 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 4512690) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 4512690
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.30
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1OCCC(C)C
• InChI: InChI=1S/C31H42N2O6/c1-19(2)13-16-38-25-12-9-22(18-26(25)37-8)28-27(30(35)31(36)33(28)15-14-32(6)7)29(34)24-11-10-23(17-21(24)5)39-20(3)4/h9-12,17-20,28,34H,13-16H2,1-8H3
• InChIKey: WASZGTRRTJHXMI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.20
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 4512690) is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(OC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1OCCC(C)C.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is WASZGTRRTJHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-19(2)13-16-38-25-12-9-22(18-26(25)37-8)28-27(30(35)31(36)33(28)15-14-32(6)7)29(34)24-11-10-23(17-21(24)5)39-20(3)4/h9-12,17-20,28,34H,13-16H2,1-8H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 538.69 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4512690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).