(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C30H34N2O6 — CID 18828184

About (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18828184) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18828184
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3cc(OC)ccc3c2)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C30H34N2O6/c1-6-31(7-2)14-15-32-27(21-11-13-24(37-4)25(18-21)38-5)26(29(34)30(32)35)28(33)22-9-8-20-17-23(36-3)12-10-19(20)16-22/h8-13,16-18,27,33H,6-7,14-15H2,1-5H3/b28-26+
• InChIKey: VBFLTXCNWPMBHY-BYCLXTJYSA-N
• XLogP: 4.63
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.63
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 (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 18828184) is (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3cc(OC)ccc3c2)C1c1ccc(OC)c(OC)c1.

What is the InChIKey of (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is VBFLTXCNWPMBHY-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-6-31(7-2)14-15-32-27(21-11-13-24(37-4)25(18-21)38-5)26(29(34)30(32)35)28(33)22-9-8-20-17-23(36-3)12-10-19(20)16-22/h8-13,16-18,27,33H,6-7,14-15H2,1-5H3/b28-26+.

What are the key properties of (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 518.61 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18828184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).