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

C27H21NO4 — CID 108654566

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

(4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108654566) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108654566
• Molecular Formula: C27H21NO4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.15
• IUPAC Name: (4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccco2)c1C
• InChI: InChI=1S/C27H21NO4/c1-16-7-5-10-21(17(16)2)28-24(22-11-6-14-32-22)23(26(30)27(28)31)25(29)20-13-12-18-8-3-4-9-19(18)15-20/h3-15,24,29H,1-2H3/b25-23-
• InChIKey: MCKNTMDZFPHPFZ-BZZOAKBMSA-N
• XLogP: 5.68
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	5.68
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-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108654566) is (4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccco2)c1C.

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

The InChIKey is MCKNTMDZFPHPFZ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H21NO4/c1-16-7-5-10-21(17(16)2)28-24(22-11-6-14-32-22)23(26(30)27(28)31)25(29)20-13-12-18-8-3-4-9-19(18)15-20/h3-15,24,29H,1-2H3/b25-23-.

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

(4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 423.47 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108654566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).