1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H42N2O6 — CID 5199466

About 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5199466) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5199466
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.30
• IUPAC Name: 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)ccc1OCCC(C)C
• InChI: InChI=1S/C31H42N2O6/c1-7-32(8-2)17-18-33-28(23-12-15-25(26(20-23)38-9-3)39-19-16-21(4)5)27(30(35)31(33)36)29(34)22-10-13-24(37-6)14-11-22/h10-15,20-21,28,34H,7-9,16-19H2,1-6H3
• InChIKey: BNVCMVQIRUFKJL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.28
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-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 5199466) is 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)ccc1OCCC(C)C.

What is the InChIKey of 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is BNVCMVQIRUFKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-7-32(8-2)17-18-33-28(23-12-15-25(26(20-23)38-9-3)39-19-16-21(4)5)27(30(35)31(33)36)29(34)22-10-13-24(37-6)14-11-22/h10-15,20-21,28,34H,7-9,16-19H2,1-6H3.

What are the key properties of 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 538.69 g/mol, XLogP of 5.28, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5199466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).