(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C29H29NO4 — CID 108596586

About (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108596586) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108596586
• Molecular Formula: C29H29NO4
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.21
• IUPAC Name: (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2C2CCCCC2)c1
• InChI: InChI=1S/C29H29NO4/c1-2-34-24-14-8-11-21(18-24)26-25(28(32)29(33)30(26)23-12-4-3-5-13-23)27(31)22-16-15-19-9-6-7-10-20(19)17-22/h6-11,14-18,23,26,31H,2-5,12-13H2,1H3/b27-25-
• InChIKey: SKQXIEWDQBGECG-RFBIWTDZSA-N
• XLogP: 5.99
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108596586) is (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2C2CCCCC2)c1.

What is the InChIKey of (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is SKQXIEWDQBGECG-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO4/c1-2-34-24-14-8-11-21(18-24)26-25(28(32)29(33)30(26)23-12-4-3-5-13-23)27(31)22-16-15-19-9-6-7-10-20(19)17-22/h6-11,14-18,23,26,31H,2-5,12-13H2,1H3/b27-25-.

What are the key properties of (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 455.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108596586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).