(5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H38N2O6 — CID 1283840

About (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1283840) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 1283840
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)ccc1O
• InChI: InChI=1S/C29H38N2O6/c1-7-30(8-2)14-15-31-26(20-10-12-22(32)24(17-20)36-9-3)25(28(34)29(31)35)27(33)21-11-13-23(19(6)16-21)37-18(4)5/h10-13,16-18,26,32-33H,7-9,14-15H2,1-6H3/t26-/m1/s1
• InChIKey: NLXAGJBJEZOJLK-AREMUKBSSA-N
• XLogP: 4.65
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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 (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 1283840) is (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)ccc1O.

What is the InChIKey of (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is NLXAGJBJEZOJLK-AREMUKBSSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-7-30(8-2)14-15-31-26(20-10-12-22(32)24(17-20)36-9-3)25(28(34)29(31)35)27(33)21-11-13-23(19(6)16-21)37-18(4)5/h10-13,16-18,26,32-33H,7-9,14-15H2,1-6H3/t26-/m1/s1.

What are the key properties of (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

(5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 510.63 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1283840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).