(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H40N2O4 — CID 31558148

About (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 31558148) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 31558148
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1
• InChI: InChI=1S/C31H40N2O4/c1-8-19-37-24-15-16-25(21(4)20-24)28(34)26-27(22-11-13-23(14-12-22)31(5,6)7)33(30(36)29(26)35)18-17-32(9-2)10-3/h8,11-16,20,27,34H,1,9-10,17-19H2,2-7H3/t27-/m1/s1
• InChIKey: WXKPBLRIFQHBGJ-HHHXNRCGSA-N
• XLogP: 5.62
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 31558148) is (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1.

What is the InChIKey of (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is WXKPBLRIFQHBGJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-8-19-37-24-15-16-25(21(4)20-24)28(34)26-27(22-11-13-23(14-12-22)31(5,6)7)33(30(36)29(26)35)18-17-32(9-2)10-3/h8,11-16,20,27,34H,1,9-10,17-19H2,2-7H3/t27-/m1/s1.

What are the key properties of (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 504.67 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 31558148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).