(4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

C27H25NO5 — CID 108665161

About (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108665161) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108665161
• Molecular Formula: C27H25NO5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.17
• IUPAC Name: (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H25NO5/c1-2-3-13-28-24(18-11-12-21-22(16-18)33-15-14-32-21)23(26(30)27(28)31)25(29)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,16,24,29H,2-3,13-15H2,1H3/b25-23-
• InChIKey: FIYKVJRZLJLZAA-BZZOAKBMSA-N
• XLogP: 4.83
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.83
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108665161) is (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccc2c(c1)OCCO2.

What is the InChIKey of (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is FIYKVJRZLJLZAA-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO5/c1-2-3-13-28-24(18-11-12-21-22(16-18)33-15-14-32-21)23(26(30)27(28)31)25(29)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,16,24,29H,2-3,13-15H2,1H3/b25-23-.

What are the key properties of (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108665161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).