(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C29H24F3NO5 — CID 108698717

About (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108698717) has the molecular formula C29H24F3NO5 and a molecular weight of 523.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108698717
• Molecular Formula: C29H24F3NO5
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.16
• IUPAC Name: (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C29H24F3NO5/c1-37-23-8-4-7-19(16-23)25-24(26(34)20-10-9-17-5-2-3-6-18(17)15-20)27(35)28(36)33(25)21-11-13-22(14-12-21)38-29(30,31)32/h4,7-16,25,34H,2-3,5-6H2,1H3/b26-24-
• InChIKey: XVLPMUDMXRABGQ-LCUIJRPUSA-N
• XLogP: 6.10
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	6.10
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)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108698717) is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1.

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

The InChIKey is XVLPMUDMXRABGQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H24F3NO5/c1-37-23-8-4-7-19(16-23)25-24(26(34)20-10-9-17-5-2-3-6-18(17)15-20)27(35)28(36)33(25)21-11-13-22(14-12-21)38-29(30,31)32/h4,7-16,25,34H,2-3,5-6H2,1H3/b26-24-.

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

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 523.51 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108698717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).