(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C29H25ClFNO3 — CID 108683197

About (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108683197) has the molecular formula C29H25ClFNO3 and a molecular weight of 489.97 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108683197
• Molecular Formula: C29H25ClFNO3
• Molecular Weight: 489.97 g/mol
• Exact Mass: 489.15
• IUPAC Name: (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C29H25ClFNO3/c1-2-17-7-9-19(10-8-17)26-25(27(33)21-12-11-18-5-3-4-6-20(18)15-21)28(34)29(35)32(26)22-13-14-24(31)23(30)16-22/h7-16,26,33H,2-6H2,1H3/b27-25-
• InChIKey: SYUUYVHIAGTJJI-RFBIWTDZSA-N
• XLogP: 6.55
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.97
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108683197) is (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.

What is the InChIKey of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is SYUUYVHIAGTJJI-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H25ClFNO3/c1-2-17-7-9-19(10-8-17)26-25(27(33)21-12-11-18-5-3-4-6-20(18)15-21)28(34)29(35)32(26)22-13-14-24(31)23(30)16-22/h7-16,26,33H,2-6H2,1H3/b27-25-.

What are the key properties of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 489.97 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108683197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).