(4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C31H38N2O6 — CID 41011859

About (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 41011859) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 41011859
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC
• InChI: InChI=1S/C31H38N2O6/c1-6-16-38-25-13-10-21(19-26(25)37-9-4)28-27(30(35)31(36)33(28)15-14-32(7-2)8-3)29(34)22-11-12-24-23(18-22)17-20(5)39-24/h6,10-13,18-20,28,34H,1,7-9,14-17H2,2-5H3/b29-27+/t20-,28+/m0/s1
• InChIKey: NMUXDOHEDRGMGR-YREDKMEYSA-N
• XLogP: 4.74
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	4.74
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 41011859) is (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC.

What is the InChIKey of (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is NMUXDOHEDRGMGR-YREDKMEYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-6-16-38-25-13-10-21(19-26(25)37-9-4)28-27(30(35)31(36)33(28)15-14-32(7-2)8-3)29(34)22-11-12-24-23(18-22)17-20(5)39-24/h6,10-13,18-20,28,34H,1,7-9,14-17H2,2-5H3/b29-27+/t20-,28+/m0/s1.

What are the key properties of (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 534.65 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41011859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).