(5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C31H42N2O6 — CID 27301957

About (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 27301957) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 27301957
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.30
• IUPAC Name: (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@H]2C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC
• InChI: InChI=1S/C31H42N2O6/c1-6-10-20-39-25-17-14-23(21-26(25)37-5)28-27(29(34)22-12-15-24(16-13-22)38-9-4)30(35)31(36)33(28)19-11-18-32(7-2)8-3/h12-17,21,28,34H,6-11,18-20H2,1-5H3/t28-/m0/s1
• InChIKey: JHIORFRMNIWLOE-NDEPHWFRSA-N
• XLogP: 5.43
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.43
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 (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 27301957) is (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCOc1ccc([C@H]2C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC.

What is the InChIKey of (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is JHIORFRMNIWLOE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-6-10-20-39-25-17-14-23(21-26(25)37-5)28-27(29(34)22-12-15-24(16-13-22)38-9-4)30(35)31(36)33(28)19-11-18-32(7-2)8-3/h12-17,21,28,34H,6-11,18-20H2,1-5H3/t28-/m0/s1.

What are the key properties of (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 538.69 g/mol, XLogP of 5.43, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 27301957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).