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

C32H33NO4 — CID 108676174

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

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108676174) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108676174
• Molecular Formula: C32H33NO4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.24
• IUPAC Name: (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2cccc(OCC(C)C)c2)c1
• InChI: InChI=1S/C32H33NO4/c1-20(2)19-37-27-13-7-11-24(18-27)29-28(30(34)25-15-14-22-9-4-5-10-23(22)17-25)31(35)32(36)33(29)26-12-6-8-21(3)16-26/h6-8,11-18,20,29,34H,4-5,9-10,19H2,1-3H3/b30-28-
• InChIKey: UXMSHKOACZISJF-HYOGKJQXSA-N
• XLogP: 6.53
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	6.53
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)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108676174) is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2cccc(OCC(C)C)c2)c1.

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

The InChIKey is UXMSHKOACZISJF-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H33NO4/c1-20(2)19-37-27-13-7-11-24(18-27)29-28(30(34)25-15-14-22-9-4-5-10-23(22)17-25)31(35)32(36)33(29)26-12-6-8-21(3)16-26/h6-8,11-18,20,29,34H,4-5,9-10,19H2,1-3H3/b30-28-.

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

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 495.62 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108676174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).