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

C29H23NO4 — CID 108582347

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

(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582347) has the molecular formula C29H23NO4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108582347
• Molecular Formula: C29H23NO4
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.16
• IUPAC Name: (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccc(O)cc2)cc1C
• InChI: InChI=1S/C29H23NO4/c1-17-7-12-23(15-18(17)2)30-26(20-10-13-24(31)14-11-20)25(28(33)29(30)34)27(32)22-9-8-19-5-3-4-6-21(19)16-22/h3-16,26,31-32H,1-2H3/b27-25-
• InChIKey: SEQAMIITPYCASN-RFBIWTDZSA-N
• XLogP: 5.79
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582347) is (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccc(O)cc2)cc1C.

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

The InChIKey is SEQAMIITPYCASN-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H23NO4/c1-17-7-12-23(15-18(17)2)30-26(20-10-13-24(31)14-11-20)25(28(33)29(30)34)27(32)22-9-8-19-5-3-4-6-21(19)16-22/h3-16,26,31-32H,1-2H3/b27-25-.

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

(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 449.51 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).